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莽草素 | 54952-43-1

莽草素结构式图片|54952-43-1结构式图片
莽草素
Shikonin (mixture of optical isomers, about 1:1)
54952-43-1
C16H16O5
288.30
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:莽草素结构式
莽草素MSDS
329824586
莽草素价格
名称和标识符
MDL MFCD00016668
InChIKey NEZONWMXZKDMKF-UHFFFAOYSA-N
Inchi 1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3
SMILES OC1=CC=C(O)C2=C1C(=O)C=C(C(O)C/C=C(\C)/C)C2=O
别名信息
- 中文别名 -
  • 莽草素
  • 紫草宁
  • 右旋紫草素
  • 5,8-二羟基-2-[(1R)-1-羟基-4-甲基戊-3-烯基]萘-1,4-二酮
  • 莽草素(光学异构体混合物1:1)
  • 紫草素
  • 紫草素Shikonin
  • WAKO198-13601紫草醌(旋光异构体混合物,约1:1)
  • 欧根草
  • 紫草宁,Shikalkin,植物提取物,标准品,对照品
  • 紫草素,紫草醌
  • 紫根色素
- 英文别名 -
  • Shikalkin
  • 5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione
  • 1,4-Naphthoquinone, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-
  • (S)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione
  • 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)- (9ci)
  • Arnebin-4
  • Nsc 291845
  • (±)-Alkannin
  • (±)-Shikalkin
  • (±)-Shikonin
  • (±)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone
  • Shikonin (mixture of optical isomers, about 1:1)
  • Anchusin
  • natural red 20
  • NEZONWMXZKDMKF-UHFFFAOYSA-
  • 54952-43-1
  • 1, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (+)-
  • NSC-407295
  • 3-(2,2-Dimethylpropionylamino)isonicotinicacid
  • shikonin
  • BCP34282
  • 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione
  • KBio3_001080
  • LS-14485
  • CHEMBL29285
  • (+)-Shikonin
  • ALKANNIN, 1-
  • 1, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (R)-
  • FT-0746742
  • C.I. Natural Red 20
  • C.I. 75535
  • Isoarnebin 4
  • 1, 5,8-dihydroxy-6-(1-hydroxy-4-methyl-3-pentenyl)-, (-)-
  • CS-0032051
  • NSC-94524
  • H1780
  • NS00018361
  • NSC 291845
  • NSC-291845
  • (Rac)-Shikonin
  • 23444-65-7
  • ARNEBIN-4
  • SCHEMBL14305203
  • Bio2_000475
  • (-)-Shikonin
  • C.I. 75535
  • Isoarnebin 4
  • 5,8-dihydroxy-2-(1-hydroxy-4-methyl-pent-3-enyl)naphthalene-1,4-dione
  • MFCD00016668
  • SMP2_000188
  • NSC407295
  • Bio2_000955
  • 5,8-DIHYDROXY-2-(1-HYDROXY-4-METHYLPENT-3-EN-1-YL)NAPHTHALENE-1,4-DIONE
  • KBio3_001079
  • DTXSID00862100
  • FT-0651798
  • NSC94524
  • (+/-)-Alkannin
  • SCHEMBL3182028
  • (+/-)-5,8-Dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone
  • 1, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (-)-
  • 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-
  • 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione
  • FT-0774471
  • 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-1,4-naphthoquinone
  • SHIKALKIN
  • Shikonine
  • Shikonin (7b)
  • 5,8-Dihydroxy-6-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione
  • KBio2_005746
  • NSC-252844
  • Shikonin, >=98% (HPLC)
  • Q-100621
  • KBio2_003178
  • (+-)-Alkannin
  • KBioGR_000610
  • NCI60_002031
  • KBioSS_000610
  • IDI1_002230
  • (+-)-Shikonin
  • CHEBI:174748
  • 11019-15-1
  • ( inverted exclamation markA)-Shikonin
  • 85251-58-7
  • NSC252844
  • QTL1_000075
  • 1,4-Naphthalenedione, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)- (9CI)
  • AKOS016034343
  • C.I. 75530
  • BCP29329
  • (+-)-Shikalkin
  • NS00123717
  • 1, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-
  • C.I. Natural Red 20 (VAN)
  • KBio2_000610
  • HY-N6004
  • NSC291845
  • 1, 5,8-dihydroxy-2-(1-hydroxy-4-methyl-3-pentenyl)-, (S)-
  • HMS1362P11
  • InChI=1/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3
  • (+/-)-Shikonin
  • BDBM178090
物化性质
实验特性
LogP 2.12040
PSA 94.83
沸点 567.4±50.0 °C at 760 mmHg
熔点 Not available
蒸气压 0.0±1.6 mmHg at 25°C
闪点 311.0±26.6 °C
溶解度 methanol: soluble1mg/mL
密度 1.4±0.1 g/cm3
计算特性
精确分子量 288.09978
氢键供体数量 3
氢键受体数量 5
可旋转化学键数量 3
同位素质量 288.099774
重原子数量 21
复杂度 501
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 1
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 3
互变异构体数量 15
表面电荷 0
拓扑分子极性表面积 94.8
相关文献
专业数据库参考
PubChemId 329824586
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