CAS号:118441-85-3-18β,20α-甘草酸 - Licorice-saponin H2-科华智慧

1. 主信息

英文名:	Licorice-saponin H2
中文名:	18β,20α-甘草酸
CAS编号:	118441-85-3
化学分子式：	C₄₂H₆₂O₁₆
化学分子量：	822.9 g/mol
SMILES：	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
来源：	甘草
结构类型：	-
其它名称或标识：	-

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	10mg	HPLC≥98%	2080	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11R,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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1

4.3 InChlKey

LPLVUJXQOOQHMX-ZKXOMTPPSA-N

4.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(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@H]7[C@@H]([C@H]([C@@H]([C@H](O7)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 58 64 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.66514 -4.14238 0 0
M  V30 2 C 5.96891 -3.44615 0 0
M  V30 3 C 5.11621 -2.95385 0 0
M  V30 4 C 4.26351 -3.44615 0 0
M  V30 5 C 3.41081 -2.95385 0 0
M  V30 6 C 3.41081 -1.96923 0 0
M  V30 7 C 4.26351 -1.47692 0 0
M  V30 8 C 5.11621 -1.96923 0 0
M  V30 9 C 5.96891 -1.47692 0 0
M  V30 10 C 6.82162 -1.96923 0 0
M  V30 11 C 6.82162 -2.95385 0 0
M  V30 12 O 7.67432 -3.44615 0 0
M  V30 13 C 7.67432 -4.43077 0 0
M  V30 14 C 8.52702 -4.92308 0 0
M  V30 15 C 8.52702 -5.90769 0 0
M  V30 16 C 7.67432 -6.4 0 0
M  V30 17 C 6.82162 -5.90769 0 0
M  V30 18 O 6.82162 -4.92308 0 0
M  V30 19 C 5.96891 -6.4 0 0
M  V30 20 O 5.11621 -5.90769 0 0
M  V30 21 O 5.96891 -7.38462 0 0
M  V30 22 O 7.67432 -7.38462 0 0
M  V30 23 O 9.37972 -6.4 0 0
M  V30 24 O 9.37972 -4.43077 0 0
M  V30 25 C 10.2324 -4.92308 0 0
M  V30 26 C 11.0851 -4.43077 0 0
M  V30 27 C 11.9378 -4.92308 0 0
M  V30 28 C 11.9378 -5.90769 0 0
M  V30 29 C 11.0851 -6.4 0 0
M  V30 30 O 10.2324 -5.90769 0 0
M  V30 31 C 11.0851 -7.38462 0 0
M  V30 32 O 10.2324 -7.87692 0 0
M  V30 33 O 11.9378 -7.87692 0 0
M  V30 34 O 12.7905 -6.4 0 0
M  V30 35 O 12.7905 -4.43077 0 0
M  V30 36 O 11.0851 -3.44615 0 0
M  V30 37 C 5.11621 -0.984615 0 0
M  V30 38 C 4.26351 -0.492308 0 0
M  V30 39 O 5.11621 1.31177e-15 0 0
M  V30 40 C 3.41081 -4.37257e-16 0 0
M  V30 41 C 2.55811 -0.492308 0 0
M  V30 42 C 2.55811 -1.47692 0 0
M  V30 43 C 1.7054 -1.96923 0 0
M  V30 44 C 0.852702 -1.47692 0 0
M  V30 45 C 0.852702 -0.492308 0 0
M  V30 46 C 1.7054 -1.09314e-16 0 0
M  V30 47 C 1.7054 0.984615 0 0
M  V30 48 C 0.852702 1.47692 0 0
M  V30 49 C 7.10543e-16 0.984615 0 0
M  V30 50 C -0 -0 0 0
M  V30 51 C 1.34501 2.32963 0 0
M  V30 52 C 0.360394 2.32963 0 0
M  V30 53 O 0.852702 3.18233 0 0
M  V30 54 O -0.624221 2.32963 0 0
M  V30 55 C 1.63971e-15 -0.984615 0 0
M  V30 56 C 2.55811 -3.44615 0 0
M  V30 57 C 2.55811 -2.46154 0 0
M  V30 58 C 5.05925 -3.82295 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 58
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 42
M  V30 10 1 6 7
M  V30 11 1 6 57
M  V30 12 1 7 8
M  V30 13 1 7 38
M  V30 14 1 8 9
M  V30 15 1 8 37
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 1 24 25
M  V30 33 1 25 30
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 36
M  V30 37 1 27 28
M  V30 38 1 27 35
M  V30 39 1 28 29
M  V30 40 1 28 34
M  V30 41 1 29 30
M  V30 42 1 29 31
M  V30 43 2 31 32
M  V30 44 1 31 33
M  V30 45 2 38 39
M  V30 46 1 38 40
M  V30 47 2 40 41
M  V30 48 1 41 46
M  V30 49 1 41 42
M  V30 50 1 42 43
M  V30 51 1 42 56
M  V30 52 1 43 44
M  V30 53 1 44 45
M  V30 54 1 45 50
M  V30 55 1 45 46
M  V30 56 1 45 55
M  V30 57 1 46 47
M  V30 58 1 47 48
M  V30 59 1 48 49
M  V30 60 1 48 51
M  V30 61 1 48 52
M  V30 62 1 49 50
M  V30 63 2 52 53
M  V30 64 1 52 54
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

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
胀果甘草	Inflated Licorice	Glycyrrhiza inflata

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型