CAS号:13042-33-6-甘氨猪去氧胆酸 - Glycohyodeoxycholic acid-科华智慧

1. 主信息

英文名:	Glycohyodeoxycholic acid
中文名:	甘氨猪去氧胆酸
CAS编号:	13042-33-6
化学分子式：	C₂₆H₄₃NO₅
化学分子量：	449.6 g/mol
SMILES：	CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
来源：	-
结构类型：	-
其它名称或标识：	glycohyodeoxycholic 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	≥97%	400	点击购买	2-8℃	现货	-
科华智慧	250mg	≥97%	1014	点击购买	2-8℃	现货	-
科华智慧	1g	≥97%	3040	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 75 78 0 1 0 0 0 0 0999 V2000 -5.8550 2.4997 1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3202 -2.4309 2.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 0.7521 1.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 -1.9462 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2141 -0.9615 1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2484 0.2057 -0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 1.0091 0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3277 0.3098 -0.7367 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7246 1.0699 -0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2392 -0.3902 -0.4558 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7449 -0.4242 -0.9207 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0052 0.4740 0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6212 0.3766 0.1037 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8038 -1.1402 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -1.2108 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 2.3087 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 1.8366 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 1.9228 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0873 1.8098 0.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3010 -1.8744 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 0.9911 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7873 -0.3681 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 0.1875 -0.7434 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9052 0.1946 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -2.5876 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 -1.7927 1.2730 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5539 0.3748 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 -1.2410 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 0.1537 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 0.4114 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 0.3729 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1137 -0.8926 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 0.4230 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 1.6146 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -0.8771 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -0.1941 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6372 0.4696 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.6783 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -1.7043 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 -2.2664 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -0.8774 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 3.0866 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 2.7013 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 2.8825 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 1.4372 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 2.6270 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 1.9789 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 2.3823 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 -2.4819 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 -1.8412 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 1.0669 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 0.4314 -2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 2.0082 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 -0.3934 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4878 0.1753 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 0.8785 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 0.2644 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 -0.4203 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 1.2016 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8596 -3.5839 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 -2.7664 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3318 -1.7734 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 1.3893 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -0.3084 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -1.3066 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 -1.9652 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -1.5857 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7816 2.4916 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9036 -1.9131 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 0.8179 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -0.8780 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -0.0952 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5400 1.1477 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 0.6777 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6461 -2.7568 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 68 1 0 0 0 0 2 26 1 0 0 0 0 2 69 1 0 0 0 0 3 30 2 0 0 0 0 4 32 1 0 0 0 0 4 75 1 0 0 0 0 5 32 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 72 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 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 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 31 74 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,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]acetic acid

4.2 InChl

InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1

4.3 InChlKey

SPOIYSFQOFYOFZ-BRDORRHWSA-N

4.4 Canonical SMILES

CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C

4.5 lsomeric SMILES

C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([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 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38783 -4.8842 0 0
M  V30 2 C 4.23332 -4.39573 0 0
M  V30 3 C 5.0791 -4.88372 0 0
M  V30 4 C 5.07938 -5.86018 0 0
M  V30 5 C 5.92515 -6.34816 0 0
M  V30 6 O 5.92543 -7.32462 0 0
M  V30 7 N 6.77065 -5.85969 0 0
M  V30 8 C 7.61642 -6.34768 0 0
M  V30 9 C 7.6167 -7.32413 0 0
M  V30 10 O 6.77121 -7.8126 0 0
M  V30 11 O 8.46248 -7.81212 0 0
M  V30 12 C 4.23305 -3.41928 0 0
M  V30 13 C 5.07825 -2.93031 0 0
M  V30 14 C 5.07797 -1.95345 0 0
M  V30 15 C 3.38609 -1.95394 0 0
M  V30 16 C 3.38637 -2.9308 0 0
M  V30 17 C 2.53998 -3.41976 0 0
M  V30 18 C 1.69331 -2.93128 0 0
M  V30 19 C 1.69303 -1.95442 0 0
M  V30 20 C 2.53942 -1.46545 0 0
M  V30 21 C 2.53914 -0.488001 0 0
M  V30 22 C 1.69247 0.00048332 0 0
M  V30 23 C 0.846079 -0.488484 0 0
M  V30 24 C 0.846359 -1.46594 0 0
M  V30 25 C 0.000558262 -1.9549 0 0
M  V30 26 C -0.845521 -1.46642 0 0
M  V30 27 C -0.8458 -0.488967 0 0
M  V30 28 C -0 -0 0 0
M  V30 29 O -1.71204 0.0106617 0 0
M  V30 30 C 0.846644 -2.46594 0 0
M  V30 31 O 1.69219 1.00048 0 0
M  V30 32 C 3.38666 -3.9308 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 12
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 2 9 10
M  V30 11 1 9 11
M  V30 12 1 12 16
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 1 15 20
M  V30 17 1 15 16
M  V30 18 1 16 17
M  V30 19 1 16 32
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 19 24
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 31
M  V30 28 1 23 28
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 24 30
M  V30 32 1 25 26
M  V30 33 1 26 27
M  V30 34 1 27 28
M  V30 35 1 27 29
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