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Substance Name: Macrospegatrine
RN: 113728-54-4
InChIKey: PYPRVISVQWHLLM-DENHBWNVSA-N

Note

  • Isolated from Rauwolfia verticillata (Lour.) Baill var. hainanensis Tsiang.

Molecular Weight

  • 629.8205
 
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Names and Synonyms

Name of Substance

  • Macrospegatrine

Systematic Name

  • 18-Normacralstonidinium, 1,1',4-tridemethyl-4',21-dimethyl-17-methylene-, (4'alpha,15beta,16beta,21beta)-

Registry Numbers

CAS Registry Number

  • 113728-54-4

System Generated Number

  • 0113728544

Structure Descriptors

InChI

1S/C40H45N4O3/c1-5-20-16-44(4)31-15-25-37-28(43-39(25)32(44)14-22(20)26(31)17-45)10-11-33-35(37)18(2)34-24-13-30-38-23(21-8-6-7-9-27(21)42-38)12-29(41-30)36(24)19(3)46-40(34)47-33/h5-11,18,22,24,26,29-32,34,36,40-43,45H,3,12-17H2,1-2,4H3/q+1/b20-5+

InChIKey

PYPRVISVQWHLLM-DENHBWNVSA-N

Smiles

C/C=C/1\C[N+]2(C3Cc4c5c(ccc6c5C(C7C8CC9c5c(c%10ccccc%10[nH]5)CC(C8C(=C)OC7O6)N9)C)[nH]c4C2CC1C3CO)C