CAS号:474-25-9-鹅去氧胆酸 - Chenodiol-科华智慧

1. 主信息

英文名:	Chenodiol
中文名:	鹅去氧胆酸
CAS编号:	474-25-9
化学分子式：	C₂₄H₄₀O₄
化学分子量：	392.6 g/mol
SMILES：	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
来源：	鹅
结构类型：	其他甾体化合物
其它名称或标识：	Acid, Chenic Acid, Chenique Acid, Chenodeoxycholic Acid, Gallodesoxycholic Chenic 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	5g	98%	48	点击购买	2-8℃	现货	-
科华智慧	25g	98%	96	点击购买	2-8℃	现货	-
科华智慧	100g	98%	360	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 -2.2896 2.2896 1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 -0.9070 2.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -1.2919 -0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4579 0.7449 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 1.0201 0.1893 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0947 -0.1011 -0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2183 0.9436 -0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8961 -0.4362 -0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2643 -0.5935 -1.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2896 0.3140 0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2036 0.6035 -0.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4464 -1.4389 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -1.6244 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 2.1264 -0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9434 2.2901 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 1.8516 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 1.9716 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 -1.9254 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -0.1180 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -0.3590 0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7745 0.5021 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 -0.6179 -2.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 -1.9962 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4614 -0.8348 1.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7126 0.1934 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 -1.8802 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 -0.4801 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -0.2459 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.9000 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.0044 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -0.4416 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 0.1069 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 0.5656 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -1.4951 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -2.3056 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -1.8001 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -2.5434 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 3.0551 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 3.0980 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 2.6641 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 2.1695 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 2.3264 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 2.1311 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1972 2.7641 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -2.7907 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 -2.0452 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 -0.2107 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 0.7920 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -0.9633 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 -0.1330 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 0.6457 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 1.3119 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 -0.6484 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 0.2584 -2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -1.5049 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 -2.9430 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -2.0096 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -0.9186 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 1.2717 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.0605 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 2.7008 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -2.1739 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -2.3012 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -2.3956 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 -0.8293 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 -0.0361 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 -1.5476 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -1.1487 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 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 7 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 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 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 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 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 59 1 0 0 0 0 25 60 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,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

4.3 InChlKey

RUDATBOHQWOJDD-BSWAIDMHSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)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]2[C@@H](C[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 3.3962 0.0139505 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 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 17 27
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
白鹅膏	Goose Fat	Anser cygnoides domestica
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
白屈菜	Chelidonii Herba	-
荷包牡丹根	Showy Bleedingheart Root	Dicentra spectabilis
蓼大青叶	Indigoplant Leaf	Folium Polygoni Tinctorii
牛黄	Cow-bezoar	Calculus Bovis
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
ABCB11	2q31.1	21649640
CCK	3p22.1	23783097
CFTR	7q31.2	31268738
CYP7A1	8q12.1	28145001
DIO2	14q31.1	26235421
EGF	4q25	21499302
ERBB2	17q12	21499302
FGF19	11q13.3	28378364
GLP1R	6p21.2	23783097
GLP1R	6p21.2	26888164

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8. 相关疾病

疾病名称	疾病类型	参考文献
Colitis, Collagenous	disease	21366635
Diarrhea	phenotype	31268738
Diarrhea	phenotype	28378364

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