CAS号:1415553-83-1-Oleanolic acid - 3-O-α-L-rhamnosyl(1→6)β-D- Galactosyl( 1→3)-β-D-glucosyl( 1→3)-α-L-rhamnosyl(1→2)-α-L-arabinoside - (4aR,6aR,6bS,10R,12aS)-10-[(2S,3R,4S,5R)-3-[(2R,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid-科华智慧

1. 主信息

英文名:	(4aR,6aR,6bS,10R,12aS)-10-[(2S,3R,4S,5R)-3-[(2R,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
中文名:	Oleanolic acid - 3-O-α-L-rhamnosyl(1→6)β-D- Galactosyl( 1→3)-β-D-glucosyl( 1→3)-α-L-rhamnosyl(1→2)-α-L-arabinoside
CAS编号:	1415553-83-1
化学分子式：	C₅₉H₉₆O₂₅
化学分子量：	1205.4 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(C(OC(C4O)OC5C(C(COC5OC6CCC7(C(C6(C)C)CCC8(C7CC=C9C8(CCC1(C9CC(CC1)(C)C)C(=O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O
来源：	白头翁
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2880	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

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4. 国际命名与标识

4.1 IUPAC Name

(4aR,6aR,6bS,10R,12aS)-10-[(2S,3R,4S,5R)-3-[(2R,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C59H96O25/c1-24-34(62)38(66)41(69)48(77-24)76-23-30-37(65)39(67)42(70)49(80-30)82-45-29(21-60)79-50(43(71)40(45)68)83-46-35(63)25(2)78-51(44(46)72)84-47-36(64)28(61)22-75-52(47)81-33-13-14-56(7)31(55(33,5)6)12-15-58(9)32(56)11-10-26-27-20-54(3,4)16-18-59(27,53(73)74)19-17-57(26,58)8/h10,24-25,27-52,60-72H,11-23H2,1-9H3,(H,73,74)/t24-,25-,27?,28-,29+,30+,31?,32?,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52+,56-,57+,58+,59-/m1/s1

4.3 InChlKey

QZULGCOOYJBDJZ-SHELOEASSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(C(OC(C4O)OC5C(C(COC5OC6CCC7(C(C6(C)C)CCC8(C7CC=C9C8(CCC1(C9CC(CC1)(C)C)C(=O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@H]([C@@H](CO[C@H]5O[C@@H]6CC[C@@]7(C(C6(C)C)CC[C@]8(C7CC=C9[C@@]8(CC[C@]1(C9CC(CC1)(C)C)C(=O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型