Name: Celosin J
Rating: 5 (10 reviews)

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HIT ID:HIT212665337
Cas No:1623405-29-7
常用名:Celosin J
别名:青葙苷J
IUPAC:(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-8a-({[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:XBTOCVCSOCBSJV-ZDHYYXAYSA-N

分子式:C58H90O28
分子量:1235.33
氢键供体数 (HBD):15
氢键受体数 (HBA):27
LogP:-0.9650239
SMILES:[H][C@@]1(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@H](O)[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@@](C)(C(O)=O)[C@]6([H])CC[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H]2O[C@]2([H])OC[C@H](O)[C@H](O)[C@H]2O)OC[C@@H](O)[C@H](O)[C@H]1O |t:33|
SMILES:[H][C@@]1(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@H](O)[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@@](C)(C(O)=O)[C@]6([H])CC[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H]2O[C@]2([H])OC[C@H](O)[C@H](O)[C@H]2O)OC[C@@H](O)[C@H](O)[C@H]1O |t:33|

Celosin H, celosin I, celosin J could be used as chemical markers for the quality control of C. argentea seeds.

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