(4S)-6-(4-氯苯基)-1-甲基-4H-异恶唑并[5,4-d][2]苯并氮杂-4-乙酸结构式

(4S)-6-(4-氯苯基)-1-甲基-4H-异恶唑并[5,4-d][2]苯并氮杂-4-乙酸
中文名称:(4S)-6-(4-氯苯基)-1-甲基-4H-异恶唑并[5,4-d][2]苯并氮杂-4-乙酸
英文名称:4H-Isoxazolo[5,4-d][2]benzazepine-4-acetic acid, 6-(4-chlorophenyl)-1-methyl-, (4S)-
CAS No.:1380089-81-5
分子式:C20H15ClN2O3 分子量:366.80
(4S)-6-(4-氯苯基)-1-甲基-4H-异恶唑并[5,4-d][2]苯并氮杂-4-乙酸 数据
Mol:
  0
    3.0726   -4.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7600   -6.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2600   -6.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7601   -7.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601   -7.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601   -6.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -8.6436    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0     0  0
  5  7  1  0     0  0
  1  5  2  0     0  0
  4  6  1  0     0  0
  3  4  2  0     0  0
  2  3  1  0     0  0
  1  2  1  0     0  0
  3  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  4  1  0     0  0
  6 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14  7  2  0     0  0
  5 15  1  0     0  0
  2 16  1  1     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 17 19  1  0     0  0
 10 20  1  0     0  0
 15 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
 23 26  1  0     0  0
M  END                                
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(4S)-6-(4-氯苯基)-1-甲基-4H-异恶唑并[5,4-d][2]苯并氮杂-4-乙酸 Smile 编码:
N1[C@@H](CC(O)=O)C2ON=C(C)C=2C2=CC=CC=C2C=1C1=CC=C(Cl)C=C1
(4S)-6-(4-氯苯基)-1-甲基-4H-异恶唑并[5,4-d][2]苯并氮杂-4-乙酸 InChi 编码:
1S/C20H17ClN2O3/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)22-16(10-17(24)25)20(18)26-23-11/h2-9,16,18,20H,10H2,1H3,(H,24,25)/t16-,18?,20?/m0/s1
(4S)-6-(4-氯苯基)-1-甲基-4H-异恶唑并[5,4-d][2]苯并氮杂-4-乙酸 InChiKey 编码:
VPCQLAFMAONCNT-VQSBYGRUSA-N