CAS号:471-53-4-甘草次酸（18β-甘草次酸）

1. 主信息

英文名:	Enoxolone
中文名:	甘草次酸（18β-甘草次酸）
CAS编号:	471-53-4
化学分子式：	C₃₀H₄₆O₄
化学分子量：	470.7 g/mol
SMILES：	CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
来源：	甘草
结构类型：	三萜类
其它名称或标识：	12, Po Acid, Glycyrrhetic Acid, Glycyrrhetinic Acid, Rhetinic Acid, Uralenic

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%	60	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	390	点击购买	2-8℃	现货	-
科华智慧	1g	97%(T)	48	点击购买	2-8℃	现货	-
科华智慧	5g	97%(T)	72	点击购买	2-8℃	现货	-
科华智慧	25g	97%(T)	224	点击购买	2-8℃	现货	-
科华智慧	100g	97%(T)	800	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 80 84 0 1 0 0 0 0 0999 V2000 6.7804 -1.8284 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.3875 2.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -3.0159 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -1.3415 0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 1.2983 0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0796 -0.2382 0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5167 -0.1280 0.6561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5336 1.0753 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5675 0.2024 -0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8900 2.2121 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 0.0402 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 1.5796 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -0.0653 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -0.0213 0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5425 1.3836 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3134 2.4221 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -1.7248 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 2.2754 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8156 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 2.0460 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.5621 -0.7563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6649 0.5931 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -2.0072 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 0.5262 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -0.9201 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -0.7879 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 1.2802 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.0039 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3637 0.4021 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 0.8579 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 0.1771 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 2.0411 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -1.7923 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -1.7728 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.7374 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 -0.4922 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 2.9082 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 2.8801 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 1.4870 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 2.3167 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.5277 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 3.0316 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 3.0286 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.3709 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -2.0472 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 3.2774 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.8870 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 1.6434 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 2.0147 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 3.1102 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -2.1877 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.4407 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 0.3066 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 1.6625 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.5483 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 -3.0848 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 1.0408 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -0.5463 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.6755 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.5457 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -1.9205 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.4700 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 2.2852 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.9161 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 0.3473 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 0.8902 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 0.5925 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 0.8035 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 1.9079 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -0.4131 -3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 1.2305 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.1042 -2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 1.4583 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 2.1198 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 3.0509 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -1.2582 -3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -2.7801 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -1.9474 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2637 -1.4534 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 -3.5317 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 34 1 0 0 0 0 3 80 1 0 0 0 0 4 34 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 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 23 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 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 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 28 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 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

4.2 InChl

InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

4.3 InChlKey

MPDGHEJMBKOTSU-YKLVYJNSSA-N

4.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(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)(C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.59571 -4.09923 0 0
M  V30 2 C 5.90674 -3.41026 0 0
M  V30 3 C 5.06292 -2.92308 0 0
M  V30 4 C 4.2191 -3.41026 0 0
M  V30 5 C 3.37528 -2.92308 0 0
M  V30 6 C 3.37528 -1.94872 0 0
M  V30 7 C 4.2191 -1.46154 0 0
M  V30 8 C 5.06292 -1.94872 0 0
M  V30 9 C 5.90674 -1.46154 0 0
M  V30 10 C 6.75056 -1.94872 0 0
M  V30 11 C 6.75056 -2.92308 0 0
M  V30 12 O 7.59438 -3.41026 0 0
M  V30 13 C 5.06292 -0.974359 0 0
M  V30 14 C 4.2191 -0.487179 0 0
M  V30 15 O 5.06292 1.73081e-15 0 0
M  V30 16 C 3.37528 8.65405e-16 0 0
M  V30 17 C 2.53146 -0.487179 0 0
M  V30 18 C 2.53146 -1.46154 0 0
M  V30 19 C 1.68764 -1.94872 0 0
M  V30 20 C 0.84382 -1.46154 0 0
M  V30 21 C 0.84382 -0.487179 0 0
M  V30 22 C 1.68764 5.40878e-16 0 0
M  V30 23 C 1.68764 0.974359 0 0
M  V30 24 C 0.84382 1.46154 0 0
M  V30 25 C 4.8679e-16 0.974359 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 C 1.331 2.30536 0 0
M  V30 28 C 0.35664 2.30536 0 0
M  V30 29 O 0.84382 3.14918 0 0
M  V30 30 O -0.617719 2.30536 0 0
M  V30 31 C 7.03141e-16 -0.974359 0 0
M  V30 32 C 2.53146 -3.41026 0 0
M  V30 33 C 2.53146 -2.4359 0 0
M  V30 34 C 5.00655 -3.78313 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 34
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 18
M  V30 10 1 6 7
M  V30 11 1 6 33
M  V30 12 1 7 8
M  V30 13 1 7 14
M  V30 14 1 8 9
M  V30 15 1 8 13
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 2 16 17
M  V30 22 1 17 22
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 18 32
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 26
M  V30 29 1 21 22
M  V30 30 1 21 31
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 24 27
M  V30 35 1 24 28
M  V30 36 1 25 26
M  V30 37 2 28 29
M  V30 38 1 28 30
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
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
甘草节	Glycyrrhiza uralensis Fisch	-
甘草稍	tip of Licorice root	Radix Glycyrrhizae uralensis
甘草头	Rhizoma Glycyrrhizae uralensis	-
鸡骨草	Canton Love-pea Vine	Herba Abri
炙草	Prepared Root of Ural Licorice	Radix Glycyrrhizae Praeparata
炙甘草	Prepared Liauorice Root	Radix Glycyrrhizae Preparata

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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