148471-85-6 (异丙烯基硼酸,CiguatoxinCTX 3C)

快速询单

结构式：

异丙烯基硼酸MOL文件

CAS号：

148471-85-6

中文名称：

异丙烯基硼酸

英文名称：

CiguatoxinCTX 3C

分子式：

C₅₇H₈₂O₁₆

分子量：

1023.25139951706

API：

Ciguatoxin

异丙烯基硼酸(148471-85-6)名称与标识符

名称

中文别名：

雪卡毒素;异丙烯基硼酸;

英文别名：

(1'S,2R,2'S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'S,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'E,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentamethyl-1',2',4,4a',5,5',6',6a',7a',8',9',10',10a',11a',12',;LogP;(1'S,2R,2'S,4a'S,5'S,6'S,6a'R,7a'S,9'R,10a'R,11a'S,12'S,13a'R,14a'S,15'Z,17a'R,18a'S,19a'R,20a'S,25a'R,26'R,26a'S,27a'R,29a'S,30a'R,32'E,34a'S,35a'R,36a'S,37a'R,38a'S,39a'R)-1',2',6',9',11a'-pentameth;CiguatoxinCTX 3C;C20001;NS00075612;Ciguatoxin CTX 3C;CTX 3C;CTX-3C;148471-85-6;Ciguatoxin 3C;(1R,3S,4Z,7R,9S,11R,13S,19R,20R,21S,23R,26S,28R,30E,33S,35R,37S,39R,41S,43R,44S,45S,46R,48S,49S,50S,51R,53S,55R,57R,59S,60S)-44,45,50,55,59-pentamethylspiro[2,8,12,18,22,27,34,38,42,47,52,58-dodecaoxadodecacyclo[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]henhexaconta-4,15,24,30-tetraene-46,2'-oxolane]-20,49,60-triol;

标识符

InChIKey：

BFXGFCYTZARNGN-UHFFFAOYSA-N

Inchi：

1S/C57H82O16/c1-28-22-39-41(25-45-51(70-39)30(3)49(59)55-52(71-45)29(2)31(4)57(73-55)19-11-21-62-57)67-43-27-48-56(5,72-44(43)23-28)47(58)26-42-35(68-48)13-7-6-12-32-33(65-42)15-10-16-34-36(63-32)17-18-37-40(64-34)24-46-54(69-37)50(60)53-38(66-46)14-8-9-20-61-53/h6-10,15,17-18,28-55,58-60H,11-14,16,19-27H2,1-5H3

SMILES：

CC1C2OC3C(C(C(C2OC2(OCCC2)C1C)O)C)OC1C(OC2C(CC(C1)C)OC1(C(OC4C(CC1O)OC1C(OC5C(CC=C1)OC1C(OC6C(O)C7C(CC=CCO7)OC6C1)C=C5)CC=CC4)C2)C)C3