CAS号:14605-22-2-牛磺熊去氧胆酸 - Tauroursodeoxycholic acid-科华智慧

1. 主信息

英文名:	Tauroursodeoxycholic acid
中文名:	牛磺熊去氧胆酸
CAS编号:	14605-22-2
化学分子式：	C₂₆H₄₅NO₆S
化学分子量：	499.7 g/mol
SMILES：	CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
来源：	黑熊
结构类型：	其他甾体化合物
其它名称或标识：	chenyl taurine sodium tauroursodeoxycholate tauroursodeoxycholate sodium salt tauroursodeoxycholic acid tauroursodeoxycholic acid, (3alpha,5alpha,7alpha)-isomer

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%	80	点击购买	2-8℃	现货	-
科华智慧	1g	98%	84	点击购买	2-8℃	现货	-
科华智慧	5g	98%	228	点击购买	2-8℃	现货	-
科华智慧	25g	98%	832	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 79 82 0 1 0 0 0 0 0999 V2000 6.5664 2.6004 0.0345 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 1.0280 -3.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 3.4214 2.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -2.0313 -0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 3.4359 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 3.1947 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 2.3768 -0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7977 -0.2329 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -0.3451 -0.8110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8402 -1.6704 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7446 -0.2463 -1.1059 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5165 -0.3560 0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0747 -0.2170 0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6897 -1.4560 -0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3927 1.1159 -0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5644 -1.7351 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 -1.6070 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 1.0518 -1.8509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2224 -0.2331 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.8464 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 1.2279 -2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 -0.2040 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.9374 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -2.6760 0.3452 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1480 2.3670 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 -1.4127 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 1.0286 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 2.3042 1.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0118 -2.5136 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -2.9650 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -1.3710 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -1.2745 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.0889 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4447 1.0891 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 0.4860 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -1.0817 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 0.4994 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -0.6706 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 1.1193 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -0.9327 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 -2.6782 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -1.5680 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -2.5171 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 1.9136 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -0.7927 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 0.8065 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.0790 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -1.5956 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 2.1967 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 0.4879 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9178 -0.2378 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -1.1061 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -2.9978 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -3.8472 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -2.9907 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -3.5638 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 3.2646 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 2.5211 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 -1.5593 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 -2.3498 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7124 -1.2640 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 1.0448 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 0.9871 3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 2.3562 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -3.4514 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -2.3974 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 1.8757 -3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -2.0574 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -3.4903 2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -3.6302 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 4.2260 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -1.5155 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 -0.4056 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 0.3416 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 0.4897 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7597 -0.8311 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 0.6856 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5110 1.3313 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9560 3.1460 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 67 1 0 0 0 0 3 28 1 0 0 0 0 3 71 1 0 0 0 0 4 32 2 0 0 0 0 5 79 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 20 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 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 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 29 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[[(4R)-4-[(3R,5S,7S,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]pentanoyl]amino]ethanesulfonic acid

4.2 InChl

InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

4.3 InChlKey

BHTRKEVKTKCXOH-LBSADWJPSA-N

4.4 Canonical SMILES

CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

4.5 lsomeric SMILES

C[C@H](CCC(=O)NCCS(=O)(=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 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.8671 -0.977851 0 0
M  V30 2 C -5.37818 -0.131007 0 0
M  V30 3 C -4.40033 -0.131007 0 0
M  V30 4 C -3.9114 -0.977851 0 0
M  V30 5 C -2.93355 -0.977851 0 0
M  V30 6 O -2.44463 -1.82469 0 0
M  V30 7 N -2.44463 -0.131007 0 0
M  V30 8 C -1.46678 -0.131007 0 0
M  V30 9 C -0.977851 -0.977851 0 0
M  V30 10 S 0 -0.977851 0 0
M  V30 11 O -2.92976e-15 -1.9557 0 0
M  V30 12 O 0.977851 -0.977851 0 0
M  V30 13 O -0 -0 0 0
M  V30 14 C -5.8671 0.715836 0 0
M  V30 15 C -5.37868 1.56297 0 0
M  V30 16 C -5.86781 2.41016 0 0
M  V30 17 C -7.33511 1.56301 0 0
M  V30 18 C -6.84598 0.715819 0 0
M  V30 19 C -7.33544 -0.131905 0 0
M  V30 20 C -8.31431 -0.131923 0 0
M  V30 21 C -8.80344 0.715271 0 0
M  V30 22 C -8.31399 1.563 0 0
M  V30 23 C -8.80341 2.4107 0 0
M  V30 24 C -9.78229 2.41069 0 0
M  V30 25 C -10.2717 1.56296 0 0
M  V30 26 C -9.78232 0.715254 0 0
M  V30 27 C -10.2713 -0.132174 0 0
M  V30 28 C -11.2496 -0.131895 0 0
M  V30 29 C -11.739 0.715813 0 0
M  V30 30 C -11.2501 1.56324 0 0
M  V30 31 O -12.739 0.71567 0 0
M  V30 32 C -9.28232 -0.150772 0 0
M  V30 33 O -8.30342 3.27673 0 0
M  V30 34 C -6.34598 -0.150206 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 14
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 7 8
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 2 10 11
M  V30 12 2 10 12
M  V30 13 1 10 13
M  V30 14 1 14 18
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 17
M  V30 18 1 17 22
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 18 34
M  V30 22 1 19 20
M  V30 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 23 33
M  V30 29 1 24 25
M  V30 30 1 25 30
M  V30 31 1 25 26
M  V30 32 1 26 27
M  V30 33 1 26 32
M  V30 34 1 27 28
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 29 31
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
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
ABCB1	7q21.12	28688954
ABCB11	2q31.1	28688954
ABCC2	10q24.2	28688954
AKT1	14q32.33	25407160
ATF4	22q13.1	28688954
ATF6	1q23.3	24225943
ATF6	1q23.3	31045581
ATXN1	6p22.3	25407160
CASP1	11q22.3	27706903
CCN2	6q23.2	22974733

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8. 相关疾病

疾病名称	疾病类型	参考文献
Aortic Diseases	group	24379182
Aortic Valve Stenosis	disease	23928865
Blood Pressure	phenotype	24379182
Blood Pressure	phenotype	23288166
Blood Pressure	phenotype	21035453
Brucellosis	disease	24339776
Calcinosis	phenotype	23928865
Carcinogenesis	phenotype	25695629
Cardiovascular Diseases	group	27503949
Chemical and Drug Induced Liver Injury	disease	27706903

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