CAS号:434-13-9-石胆酸（LCA） - Lithocholic acid-科华智慧

1. 主信息

英文名:	Lithocholic acid
中文名:	石胆酸（LCA）
CAS编号:	434-13-9
化学分子式：	C₂₄H₄₀O₃
化学分子量：	376.6 g/mol
SMILES：	CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
来源：	-
结构类型：	其他甾体化合物
其它名称或标识：	Acid, Isolithocholic Acid, Lithocholic Isolithocholic Acid Lithocholate Lithocholic 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	100mg	HPLC≥98%	108	点击购买	2-8℃	现货	-
科华智慧	5g	BR，97%	128	点击购买	2-8℃	现货	-
科华智慧	25g	BR，97%	440	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 67 70 0 1 0 0 0 0 0999 V2000 -5.8540 1.1280 -2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 1.1496 0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 -0.9134 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 0.0021 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0192 -1.0319 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3002 -1.1136 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9886 0.2895 0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3784 0.2822 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1972 -0.2172 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3421 1.3842 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -0.8477 0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0240 1.4161 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -2.2892 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -2.1998 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -1.7549 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -2.2177 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 1.6398 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -0.2769 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.3982 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7917 -0.5142 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 0.0394 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 1.9543 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 0.8410 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6174 0.0528 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 1.9111 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 0.6921 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 0.1960 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -0.7177 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.3919 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 0.5032 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 0.1901 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.6583 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 2.1806 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 -0.9428 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.3651 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 2.3949 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -2.9543 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -2.8610 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -3.1852 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -2.0560 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0141 -2.2057 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 -2.0304 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 -2.9641 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -2.5633 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 2.4675 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 1.6211 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 0.5114 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -0.3284 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -1.2228 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -0.0228 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -0.5312 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -1.2916 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.8747 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -0.0568 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -0.8702 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 2.8998 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 2.1167 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 0.8053 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -1.0336 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 0.3858 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 2.3732 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 2.1458 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 2.4281 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 0.4068 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 0.4036 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 1.7834 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 0.8360 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 64 1 0 0 0 0 2 27 1 0 0 0 0 2 67 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

4.3 InChlKey

SMEROWZSTRWXGI-HVATVPOCSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 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 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 27
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 19 24
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 20 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 23 24
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型