CAS号:118441-84-2-甘草皂苷G2 - Licoricesaponin G2-科华智慧

1. 主信息

英文名:	Licoricesaponin G2
中文名:	甘草皂苷G2
CAS编号:	118441-84-2
化学分子式：	C₄₂H₆₂O₁₇
化学分子量：	838.9 g/mol
SMILES：	CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O
来源：	甘草
结构类型：	三萜类
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	5mg	HPLC≥98%	3600	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

补充中

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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,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-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/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,37+,38-,39-,40+,41+,42+/m0/s1

4.3 InChlKey

WBQVRPYEEYUEBQ-OJVDLISWSA-N

4.4 Canonical SMILES

CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O

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)CO)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 59 65 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.68555 4.72027 0 0
M  V30 2 C -9.38194 5.41667 0 0
M  V30 3 C -10.2348 5.90909 0 0
M  V30 4 C -10.2348 6.89394 0 0
M  V30 5 C -9.38194 7.38636 0 0
M  V30 6 C -8.52904 6.89394 0 0
M  V30 7 C -8.52904 5.90909 0 0
M  V30 8 C -7.67613 5.41667 0 0
M  V30 9 C -6.82323 5.90909 0 0
M  V30 10 C -5.97033 5.41667 0 0
M  V30 11 O -5.11742 5.90909 0 0
M  V30 12 C -5.97033 4.43182 0 0
M  V30 13 C -5.11742 3.93939 0 0
M  V30 14 C -4.26452 4.43182 0 0
M  V30 15 C -3.41162 3.93939 0 0
M  V30 16 C -3.41162 2.95455 0 0
M  V30 17 C -4.26452 2.46212 0 0
M  V30 18 C -5.11742 2.95455 0 0
M  V30 19 C -5.97033 2.46212 0 0
M  V30 20 C -6.82323 2.95455 0 0
M  V30 21 C -6.82323 3.93939 0 0
M  V30 22 C -7.67613 4.43182 0 0
M  V30 23 C -8.52904 3.93939 0 0
M  V30 24 C -9.38194 4.43182 0 0
M  V30 25 C -7.67613 2.46212 0 0
M  V30 26 C -7.67613 3.44697 0 0
M  V30 27 C -4.75694 1.60922 0 0
M  V30 28 C -3.77209 1.60922 0 0
M  V30 29 O -4.26452 0.756314 0 0
M  V30 30 O -2.55871 2.46212 0 0
M  V30 31 C -2.55871 1.47727 0 0
M  V30 32 C -1.70581 0.984848 0 0
M  V30 33 C -1.70581 -3.2802e-15 0 0
M  V30 34 C -2.55871 -0.492424 0 0
M  V30 35 C -3.41162 -7.43513e-15 0 0
M  V30 36 O -3.41162 0.984848 0 0
M  V30 37 C -4.26452 -0.492424 0 0
M  V30 38 O -5.11742 -1.44329e-14 0 0
M  V30 39 O -4.26452 -1.47727 0 0
M  V30 40 O -2.55871 -1.47727 0 0
M  V30 41 O -0.852904 -0.492424 0 0
M  V30 42 O -0.852904 1.47727 0 0
M  V30 43 C -2.67883e-15 0.984848 0 0
M  V30 44 C 0.852904 1.47727 0 0
M  V30 45 C 1.70581 0.984848 0 0
M  V30 46 C 1.70581 5.02965e-15 0 0
M  V30 47 C 0.852904 -0.492424 0 0
M  V30 48 O -0 -0 0 0
M  V30 49 C 0.852904 -1.47727 0 0
M  V30 50 O 6.34173e-15 -1.9697 0 0
M  V30 51 O 1.70581 -1.9697 0 0
M  V30 52 O 2.55871 -0.492424 0 0
M  V30 53 O 2.55871 1.47727 0 0
M  V30 54 O 0.852904 2.46212 0 0
M  V30 55 C -5.11742 4.92424 0 0
M  V30 56 C -8.88952 8.23927 0 0
M  V30 57 C -9.87437 8.23927 0 0
M  V30 58 O -9.38194 9.09217 0 0
M  V30 59 O -10.8592 8.23927 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 24
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 56
M  V30 9 1 5 57
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 22
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 10 12
M  V30 17 1 12 21
M  V30 18 1 12 13
M  V30 19 1 13 18
M  V30 20 1 13 14
M  V30 21 1 13 55
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 16 30
M  V30 26 1 17 18
M  V30 27 1 17 27
M  V30 28 1 17 28
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 1 21 26
M  V30 34 1 22 23
M  V30 35 1 22 25
M  V30 36 1 23 24
M  V30 37 1 28 29
M  V30 38 1 30 31
M  V30 39 1 31 36
M  V30 40 1 31 32
M  V30 41 1 32 33
M  V30 42 1 32 42
M  V30 43 1 33 34
M  V30 44 1 33 41
M  V30 45 1 34 35
M  V30 46 1 34 40
M  V30 47 1 35 36
M  V30 48 1 35 37
M  V30 49 2 37 38
M  V30 50 1 37 39
M  V30 51 1 42 43
M  V30 52 1 43 48
M  V30 53 1 43 44
M  V30 54 1 44 45
M  V30 55 1 44 54
M  V30 56 1 45 46
M  V30 57 1 45 53
M  V30 58 1 46 47
M  V30 59 1 46 52
M  V30 60 1 47 48
M  V30 61 1 47 49
M  V30 62 2 49 50
M  V30 63 1 49 51
M  V30 64 2 57 58
M  V30 65 1 57 59
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
胀果甘草	Inflated Licorice	Glycyrrhiza inflata

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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