CAS号:516-35-8-牛磺鹅去氧胆酸 - Taurochenodeoxycholic acid-科华智慧

1. 主信息

英文名:	Taurochenodeoxycholic acid
中文名:	牛磺鹅去氧胆酸
CAS编号:	516-35-8
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：	-
结构类型：	-
其它名称或标识：	Acid, Taurochenodeoxycholic Chenodeoxycholate, Taurine Chenodeoxycholyltaurine Taurine Chenodeoxycholate Taurochenodeoxycholate

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%	172	点击购买	-20℃	现货	-
科华智慧	1g	≥97%	552	点击购买	-20℃	现货	-
科华智慧	5g	≥97%	1728	点击购买	-20℃	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 6.5859 2.5991 0.0557 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 2.1714 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 3.2694 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -2.0266 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 3.4548 -1.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 3.1753 1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 2.3772 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.2506 1.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.3508 -0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8120 -1.6841 -0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7017 -0.2535 -1.1543 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5072 -0.3858 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0620 -0.2960 -0.0619 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7175 -1.4680 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3922 1.0413 -0.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5472 -1.7572 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -1.6304 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.0383 -1.9153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1968 -0.2174 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -0.8359 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 1.2165 -2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -0.3471 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.9416 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -2.6915 0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2708 2.2809 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5651 -1.4917 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 0.8821 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0908 2.1465 1.3857 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0417 -2.5202 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -3.0036 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -1.3877 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -1.2830 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 0.0761 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 1.0937 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 0.4650 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -1.0833 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 0.4758 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.6938 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 1.0012 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -0.9574 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -2.7022 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -1.5866 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -2.5460 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 1.0049 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.7638 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.8270 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -0.0679 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -1.5736 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 2.2065 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 0.4872 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9492 -0.4359 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 -1.2470 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -2.9892 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -3.8573 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -2.9952 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 -3.5717 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 3.1758 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 2.4813 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 -1.5884 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 -2.4413 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6312 -1.3815 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 0.9542 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 0.7888 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 2.1300 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -3.4605 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -2.3874 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 2.9574 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -2.1061 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -3.5237 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -3.6806 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0984 4.0671 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -1.5489 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.4197 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 0.3132 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5574 0.4628 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 -0.8397 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 0.7044 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 1.3388 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 3.1782 -2.0728 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,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]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-BJLOMENOSA-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

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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