CAS号:83-44-3-去氧胆酸 - Deoxycholic Acid-科华智慧

1. 主信息

英文名:	Deoxycholic Acid
中文名:	去氧胆酸
CAS编号:	83-44-3
化学分子式：	C₂₄H₄₀O₄
化学分子量：	392.6 g/mol
SMILES：	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
来源：	-
结构类型：	其他甾体化合物
其它名称或标识：	12beta-Isomer Deoxycholic Acid 3beta-Isomer Deoxycholic Acid 5alpha-Isomer Deoxycholic Acid Choleic Acid Deoxycholate

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	100mg	HPLC≥98%	201	点击购买	2-8℃	现货	-
科华智慧	5g	98%	40	点击购买	2-8℃	现货	-
科华智慧	25g	98%	152	点击购买	2-8℃	现货	-
科华智慧	100g	98%	480	点击购买	2-8℃	现货	-
科华智慧	500g	98%	2320	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 68 71 0 1 0 0 0 0 0999 V2000 -0.1436 -1.8775 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -1.3786 -2.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3063 -0.9715 0.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 1.0617 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 0.0839 0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0138 1.0334 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3080 1.2189 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9962 -0.1746 0.4080 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3876 -0.0593 1.1393 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1965 0.1908 -0.7690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3382 -1.3063 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0302 -1.2205 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 0.9710 0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8618 2.2653 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 2.2114 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 1.6989 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 2.3273 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 -1.4203 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 0.5715 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -0.3694 -0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7968 0.4347 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 0.4013 2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -1.9361 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -0.9132 -0.8449 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6199 -0.1495 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -1.8491 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9757 -0.7470 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5488 -0.0974 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 0.5959 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 1.6433 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -0.5396 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 -0.3250 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 -2.0127 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -2.2105 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -0.9997 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 1.1562 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 2.8176 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 2.9578 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 3.2051 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 1.9143 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 2.2294 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 1.8505 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 2.9950 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 2.8182 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -2.1862 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -1.3060 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 1.5234 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -0.1535 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.7175 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 0.1641 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 0.3448 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 1.1551 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 1.3326 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -0.3565 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 0.5705 3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -2.8729 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -2.1942 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 -0.7863 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2605 -2.7534 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 0.9219 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -0.5996 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -2.4108 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 -1.9683 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -2.3494 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 -2.2348 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6889 -0.5541 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9340 -1.8321 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6780 -0.5578 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 59 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 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 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

4.3 InChlKey

KXGVEGMKQFWNSR-LLQZFEROSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 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 2.53144 -4.40788 0 0
M  V30 28 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 28
M  V30 16 1 13 14
M  V30 17 1 13 27
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 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 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

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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