CAS号:81-25-4-胆酸 - Cholic acid-科华智慧

1. 主信息

英文名:	Cholic acid
中文名:	胆酸
CAS编号:	81-25-4
化学分子式：	C₂₄H₄₀O₅
化学分子量：	408.6 g/mol
SMILES：	CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
来源：	-
结构类型：	其他甾体化合物
其它名称或标识：	Cholbam Cholic Acid

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	20mg	HPLC≥98%	48	点击购买	2-8℃	现货	-
科华智慧	25g	97%	68	点击购买	2-8℃	现货	-
科华智慧	100g	97%	232	点击购买	2-8℃	现货	-
科华智慧	500g	97%	1056	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

-1 -2 -3 69 72 0 1 0 0 0 0 0999 V2000 -0.3172 -1.7887 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 2.1741 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -1.1584 -2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4066 -1.1438 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 0.9117 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -0.0179 0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0922 1.0482 -0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2311 1.0707 0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9101 -0.3361 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2789 -0.3863 1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2842 0.2970 -0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 -1.4136 0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9318 -1.4897 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 0.7504 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9284 2.3261 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 2.2013 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3379 1.8420 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 2.1370 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -1.7515 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 0.1791 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -0.3370 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7888 0.4569 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -0.2018 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -2.0152 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.9026 -0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7112 0.1046 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -1.8617 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -0.5432 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6395 -0.1517 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 0.7994 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.2744 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.5010 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -0.0217 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -2.1924 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -2.4465 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -1.5099 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 0.8043 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 3.0382 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 2.8329 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 3.1712 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 2.2443 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 2.2057 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 2.4407 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 2.8735 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -2.5832 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.7764 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.6148 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 0.1598 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 1.1298 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 0.0058 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 0.4873 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 1.2363 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -0.1557 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 0.7148 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -1.0402 3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -2.9746 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 -2.1258 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -0.8946 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -2.6821 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 1.1937 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -0.1475 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.2718 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -2.2626 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -2.1806 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 -2.3708 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -2.0212 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -0.1828 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -1.6299 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7737 -0.8982 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

4.2 InChl

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

4.3 InChlKey

BHQCQFFYRZLCQQ-OELDTZBJSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

4.5 lsomeric SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.37605 -4.86723 0 0
M  V30 2 C 4.21861 -4.38046 0 0
M  V30 3 C 5.06144 -4.86675 0 0
M  V30 4 C 5.06172 -5.83981 0 0
M  V30 5 C 5.90456 -6.3261 0 0
M  V30 6 O 5.90483 -7.29916 0 0
M  V30 7 O 6.74711 -5.83933 0 0
M  V30 8 C 4.21833 -3.40739 0 0
M  V30 9 C 5.0606 -2.92013 0 0
M  V30 10 C 5.06032 -1.94666 0 0
M  V30 11 C 3.37432 -1.94714 0 0
M  V30 12 C 3.3746 -2.92061 0 0
M  V30 13 C 2.53115 -3.40788 0 0
M  V30 14 C 1.68742 -2.92109 0 0
M  V30 15 C 1.68715 -1.94763 0 0
M  V30 16 C 2.5306 -1.46036 0 0
M  V30 17 C 2.53032 -0.486304 0 0
M  V30 18 C 1.68659 0.00048164 0 0
M  V30 19 C 0.843138 -0.486786 0 0
M  V30 20 C 0.843417 -1.46084 0 0
M  V30 21 C 0.000556322 -1.94811 0 0
M  V30 22 C -0.842582 -1.46132 0 0
M  V30 23 C -0.84286 -0.487268 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O -1.7091 0.0123613 0 0
M  V30 26 C 0.843702 -2.46084 0 0
M  V30 27 O 3.3962 0.0139505 0 0
M  V30 28 O 2.53144 -4.40788 0 0
M  V30 29 C 3.37489 -3.92061 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 8 12
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 29
M  V30 16 1 13 14
M  V30 17 1 13 28
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 17 27
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 26
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END

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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
猴枣	Macacae Calcalus Gasteris	-
蓼大青叶	Indigoplant Leaf	Folium Polygoni Tinctorii
麻黄	Ephedra	Herba Ephedrae
米皮糠	Rice Spermoderm	Oryza sativa
牛黄	Cow-bezoar	Calculus Bovis
人工牛黄	Artificial Bezoar	Calculus Bovis Artificiosus
熊胆	Bear Gall	Selenarctos thibetanus, Ursus arctos

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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