11-羟基它波宁 | 22149-28-6
中文名称:
11-羟基它波宁
英文名称:
16-Hydroxytabersonine
CAS No.:
22149-28-6
分子式:
C2 1 H2 4 N2 O3
分子量:
352.4269
名称和标识符
InChIKey
FXUFRJQCBVSCRZ-ACRUOGEOSA-N
Inchi
1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
SMILES
O(C([H])([H])[H])C(C1C([H])([H])[C@@]2(C([H])=C([H])C([H])([H])N3C([H])([H])C([H])([H])[C@@]4(C5C([H])=C([H])C(=C([H])C=5N([H])C4=1)O[H])[C@@]32[H])C([H])([H])C([H])([H])[H])=O
别名信息
- 中文别名 -
11-羟基水甘草碱
11-羟基他波宁
11-羟基它波宁
- 英文别名 -
Aspidospermidine-3-carboxylicacid, 2,3,6,7-tetradehydro-16-hydroxy-, methyl ester, (5a,12R,19a)-
11-Hydroxytabersonine
Methyl (5α,12β,19α)-16-hydroxy-2,3,6,7-tetradehydroaspidospermidi ne-3-carboxylate
11-hydroxyoleic acid
9-Octadecenoic acid, 11-hydroxy-
9-Octadecenoic acid, 11-hydroxy-, (Z)-
AGN-PC-0CPW4C
CTK3F8137
[
""
]
16-Hydroxytabersonine
W1101
C11643
Q20179989
HY-N1021
methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CS-0016257
methyl (1R, 12R, 19S)-12-ethyl-5-hydroxy-8, 16-diazapentacyclo[10.6.1.01, 9.02, 7.016, 19]nonadeca-2(7), 3, 5, 9, 13-pentaene-10-carboxylate
DTXSID601032123
AKOS032962286
UNII-GV2G76UPD2
1H-Indolizino(8,1-cd)carbazole, aspidospermidine-3-carboxylic acid deriv.
ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3,6,7-TETRADEHYDRO-16-HYDROXY-, METHYL ESTER, (5.ALPHA.,12R,19.ALPHA.)-
methyl 16-hydroxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate
CHEMBL2011510
CHEBI:17699
22149-28-6
GV2G76UPD2
Tabersonine, 11-hydroxy-
NSC-815331
SCHEMBL4131340
Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-16-hydroxy-, methyl ester, (5alpha,12R,19alpha)-
FS-9603
NSC815331
NS00094508
物化性质
实验特性
计算特性
精确分子量
352.17869263g/mol
氢键供体数量
2
氢键受体数量
5
可旋转化学键数量
3
同位素质量
352.17869263g/mol
重原子数量
26
复杂度
701
同位素原子数量
0
确定原子立构中心数量
3
不确定原子立构中心数量
0
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
拓扑分子极性表面积
61.8
相关文献
1.
Semi-syntheses and interrogation of indole-substituted Aspidosperma terpenoid alkaloids
Jinfeng Kang,Todd R. Lewis,Alex Gardner,Rodrigo B. Andrade,Rongsheng E. Wang Org. Biomol. Chem. 2022 20 3988
2.
Semi-syntheses and interrogation of indole-substituted Aspidosperma terpenoid alkaloids
Jinfeng Kang,Todd R. Lewis,Alex Gardner,Rodrigo B. Andrade,Rongsheng E. Wang Org. Biomol. Chem. 2022 20 3988
3.
Functional genomics for plant natural product biosynthesis
Keiko Yonekura-Sakakibara,Kazuki Saito Nat. Prod. Rep. 2009 26 1466
4.
Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches
Mehdi A. Beniddir,Kyo Bin Kang,Grégory Genta-Jouve,Florian Huber,Simon Rogers,Justin J. J. van der Hooft Nat. Prod. Rep. 2021 38 1967
5.
Recent progress in the chemistry of indole alkaloids and mould metabolites
J. E. Saxton Nat. Prod. Rep. 1993 10 349
6.
Racent progress in the chemistry of indole alkaloids and mould metabolites
J. E. Saxton Nat. Prod. Rep. 1989 6 1
7.
Natural products from plant tissue culture
B. E. Ellis Nat. Prod. Rep. 1988 5 581
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