CAS号:34096-83-8-单葡萄糖醛酸甘草次酸 - Glycyrrhetic Acid 3-O-Glucuronide-科华智慧

1. 主信息

英文名:	Glycyrrhetic Acid 3-O-Glucuronide
中文名:	单葡萄糖醛酸甘草次酸
CAS编号:	34096-83-8
化学分子式：	C₃₆H₅₄O₁₀
化学分子量：	646.8 g/mol
SMILES：	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C
来源：	-
结构类型：	-
其它名称或标识：	1-(18 beta-glycyrrhet-3-yl)glucopyranuronic acid 3-(monoglucuron-1'-yl)-18-glycyrrhetic acid 3-MGA 3-monoglucuronyl-glycyrrhetinic acid 3beta-D-(monoglucuronyl)-18beta-glycyrrhetinic 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	5mg	HPLC≥98%	1536	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 100105 0 1 0 0 0 0 0999 V2000 4.7956 1.1131 0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -1.3622 2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6134 -3.3630 -0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -0.9657 0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 -3.4568 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7008 1.9336 -1.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2537 0.4924 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7666 -2.3720 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4157 -4.1036 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 -3.0174 1.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 1.5927 0.1375 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4998 0.7914 0.9331 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9688 0.4042 0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2802 0.9884 -0.6135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0748 1.8424 -0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2300 2.6411 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 2.1914 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 3.0631 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -0.1678 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 -0.4370 0.1362 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2204 0.8243 0.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3954 2.0588 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -0.4691 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4602 2.1528 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 0.8637 0.0215 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6837 -0.6588 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 2.3304 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -0.1758 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 1.2943 2.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 0.4322 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -0.8973 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 -1.0813 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5524 0.8439 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2898 -1.5451 -1.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9406 3.0324 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 3.0321 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1979 -0.5376 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 0.7854 2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7868 -1.7636 -2.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3467 -2.8810 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 0.1796 -0.4092 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9549 0.8715 -0.7210 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9565 -0.1048 -1.3388 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6541 -1.9455 -0.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0448 -1.3994 -0.5301 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7173 -3.0506 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -0.1132 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 1.3401 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 3.5428 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 2.2495 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 3.7792 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 3.6106 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -1.1911 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 1.8461 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 3.0494 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -0.9639 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 -1.2058 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 2.5020 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1708 2.9459 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 0.4458 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 2.7242 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 3.2119 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 1.6940 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 0.1295 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -1.1202 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 0.9893 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 2.3822 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 0.8946 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -0.0356 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 1.2271 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 -0.3350 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -1.6894 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7172 -0.3470 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1463 -1.9104 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3800 1.2360 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2648 1.5339 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 3.4046 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 3.9108 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 2.4646 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 2.5550 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 4.0418 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 3.1539 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4498 -0.8980 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1587 -0.4324 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 0.7738 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1439 1.6630 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1379 -0.1044 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1834 -2.5201 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8284 -2.1030 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7290 -0.8361 -3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -0.1273 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 1.3235 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6711 -4.2320 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 -0.3229 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -2.3241 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6025 -1.2238 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 2.4252 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2128 1.2661 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6393 -1.9936 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 -4.8401 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 41 1 0 0 0 0 2 26 2 0 0 0 0 3 40 1 0 0 0 0 3 93 1 0 0 0 0 4 41 1 0 0 0 0 4 44 1 0 0 0 0 5 40 2 0 0 0 0 6 42 1 0 0 0 0 6 97 1 0 0 0 0 7 43 1 0 0 0 0 7 98 1 0 0 0 0 8 45 1 0 0 0 0 8 99 1 0 0 0 0 9 46 1 0 0 0 0 9100 1 0 0 0 0 10 46 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 29 1 0 0 0 0 13 26 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 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 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 27 61 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 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 37 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 37 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 41 42 1 0 0 0 0 41 91 1 0 0 0 0 42 43 1 0 0 0 0 42 92 1 0 0 0 0 43 45 1 0 0 0 0 43 94 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 95 1 0 0 0 0 45 96 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1

4.3 InChlKey

HLDYLAJAWSKPFZ-QDPIGISRSA-N

4.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C

4.5 lsomeric SMILES

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.89295 -3.68653 0 0
M  V30 2 C -5.9456 -3.43269 0 0
M  V30 3 C -5.09623 -2.94231 0 0
M  V30 4 C -5.09623 -1.96154 0 0
M  V30 5 C -4.24686 -1.47115 0 0
M  V30 6 C -3.39748 -1.96154 0 0
M  V30 7 C -3.39748 -2.94231 0 0
M  V30 8 C -4.24686 -3.43269 0 0
M  V30 9 C -4.24686 -4.41346 0 0
M  V30 10 C -5.09623 -4.90385 0 0
M  V30 11 C -5.9456 -4.41346 0 0
M  V30 12 O -6.79497 -4.90385 0 0
M  V30 13 C -7.64434 -4.41346 0 0
M  V30 14 C -8.49371 -4.90385 0 0
M  V30 15 C -9.34308 -4.41346 0 0
M  V30 16 C -9.34308 -3.43269 0 0
M  V30 17 C -8.49371 -2.94231 0 0
M  V30 18 O -7.64434 -3.43269 0 0
M  V30 19 C -8.49371 -1.96154 0 0
M  V30 20 O -7.64434 -1.47115 0 0
M  V30 21 O -9.34308 -1.47115 0 0
M  V30 22 O -10.1925 -2.94231 0 0
M  V30 23 O -10.1925 -4.90385 0 0
M  V30 24 O -8.49371 -5.88462 0 0
M  V30 25 C -3.39748 -3.92308 0 0
M  V30 26 C -2.54811 -3.43269 0 0
M  V30 27 O -2.54811 -4.41346 0 0
M  V30 28 C -1.69874 -2.94231 0 0
M  V30 29 C -1.69874 -1.96154 0 0
M  V30 30 C -2.54811 -1.47115 0 0
M  V30 31 C -2.54811 -0.490385 0 0
M  V30 32 C -1.69874 2.55885e-15 0 0
M  V30 33 C -0.849371 -0.490385 0 0
M  V30 34 C -0.849371 -1.47115 0 0
M  V30 35 C -2.23219e-15 -1.96154 0 0
M  V30 36 C 0.849371 -1.47115 0 0
M  V30 37 C 0.849371 -0.490385 0 0
M  V30 38 C 0 0 0 0
M  V30 39 C 1.33976 -2.32052 0 0
M  V30 40 C 1.83014 -1.47115 0 0
M  V30 41 O 2.32052 -2.32052 0 0
M  V30 42 O 2.32052 -0.621783 0 0
M  V30 43 C -0.849371 0.490385 0 0
M  V30 44 C -4.24686 -0.490385 0 0
M  V30 45 C -3.39748 -0.980769 0 0
M  V30 46 C -5.81758 -2.46031 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 46
M  V30 5 1 3 8
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 30
M  V30 10 1 6 7
M  V30 11 1 6 45
M  V30 12 1 7 8
M  V30 13 1 7 26
M  V30 14 1 8 9
M  V30 15 1 8 25
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 18
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 14 24
M  V30 24 1 15 16
M  V30 25 1 15 23
M  V30 26 1 16 17
M  V30 27 1 16 22
M  V30 28 1 17 18
M  V30 29 1 17 19
M  V30 30 2 19 20
M  V30 31 1 19 21
M  V30 32 2 26 27
M  V30 33 1 26 28
M  V30 34 2 28 29
M  V30 35 1 29 34
M  V30 36 1 29 30
M  V30 37 1 30 31
M  V30 38 1 30 44
M  V30 39 1 31 32
M  V30 40 1 32 33
M  V30 41 1 33 38
M  V30 42 1 33 34
M  V30 43 1 33 43
M  V30 44 1 34 35
M  V30 45 1 35 36
M  V30 46 1 36 37
M  V30 47 1 36 39
M  V30 48 1 36 40
M  V30 49 1 37 38
M  V30 50 2 40 41
M  V30 51 1 40 42
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