CAS号:51330-27-9-大豆皂苷Bb - Soyasaponin I-科华智慧

1. 主信息

英文名:	Soyasaponin I
中文名:	大豆皂苷Bb
CAS编号:	51330-27-9
化学分子式：	C₄₈H₇₈O₁₈
化学分子量：	943.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
来源：	胡卢巴黄耆大豆广州相思子
结构类型：	三萜类
其它名称或标识：	soyasaponin I

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%	1200	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-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

4.3 InChlKey

PTDAHAWQAGSZDD-IOVCITQVSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 73 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 13.6692 4.93243 0 0
M  V30 2 C 12.8148 4.43919 0 0
M  V30 3 C 12.8148 3.4527 0 0
M  V30 4 C 11.9605 2.95946 0 0
M  V30 5 C 11.1062 3.4527 0 0
M  V30 6 C 11.1062 4.43919 0 0
M  V30 7 O 11.9605 4.93243 0 0
M  V30 8 O 10.2519 4.93243 0 0
M  V30 9 C 10.2519 5.91892 0 0
M  V30 10 C 11.1062 6.41216 0 0
M  V30 11 C 11.1062 7.39865 0 0
M  V30 12 C 10.2519 7.89189 0 0
M  V30 13 O 9.39755 7.39865 0 0
M  V30 14 C 9.39755 6.41216 0 0
M  V30 15 O 8.54322 5.91892 0 0
M  V30 16 C 7.6889 6.41216 0 0
M  V30 17 C 7.6889 7.39865 0 0
M  V30 18 C 6.83458 7.89189 0 0
M  V30 19 C 5.98026 7.39865 0 0
M  V30 20 O 5.98026 6.41216 0 0
M  V30 21 C 6.83458 5.91892 0 0
M  V30 22 O 6.83458 4.93243 0 0
M  V30 23 C 5.98026 4.43919 0 0
M  V30 24 C 5.12593 4.93243 0 0
M  V30 25 C 4.27161 4.43919 0 0
M  V30 26 C 4.27161 3.4527 0 0
M  V30 27 C 5.12593 2.95946 0 0
M  V30 28 C 5.98026 3.4527 0 0
M  V30 29 C 6.96674 3.4527 0 0
M  V30 30 C 6.4735 2.59838 0 0
M  V30 31 O 5.98026 1.74406 0 0
M  V30 32 C 5.12593 1.97297 0 0
M  V30 33 C 4.27161 1.47973 0 0
M  V30 34 C 3.41729 1.97297 0 0
M  V30 35 C 3.41729 2.95946 0 0
M  V30 36 C 2.56297 3.4527 0 0
M  V30 37 C 1.70864 2.95946 0 0
M  V30 38 C 1.70864 1.97297 0 0
M  V30 39 C 2.56297 1.47973 0 0
M  V30 40 C 2.56297 0.493243 0 0
M  V30 41 C 1.70864 4.38088e-16 0 0
M  V30 42 C 0.854322 0.493243 0 0
M  V30 43 C 0.854322 1.47973 0 0
M  V30 44 C 1.42379e-15 1.97297 0 0
M  V30 45 C -0.854322 1.47973 0 0
M  V30 46 C -0.854322 0.493243 0 0
M  V30 47 C 0 -0 0 0
M  V30 48 O -2.13568e-15 -0.986486 0 0
M  V30 49 C -1.84081 1.47973 0 0
M  V30 50 C -1.34757 2.33405 0 0
M  V30 51 C 0.854322 -0.493243 0 0
M  V30 52 C 4.27161 0.493243 0 0
M  V30 53 C 3.41729 0.986486 0 0
M  V30 54 C 3.41729 3.94595 0 0
M  V30 55 C 5.12593 7.89189 0 0
M  V30 56 O 4.27161 7.39865 0 0
M  V30 57 O 5.12593 8.87838 0 0
M  V30 58 O 6.83458 8.87838 0 0
M  V30 59 O 8.54322 7.89189 0 0
M  V30 60 C 10.2519 8.87838 0 0
M  V30 61 O 9.39755 9.37162 0 0
M  V30 62 O 11.9605 7.89189 0 0
M  V30 63 O 11.9605 5.91892 0 0
M  V30 64 O 10.2519 2.95946 0 0
M  V30 65 O 11.9605 1.97297 0 0
M  V30 66 O 13.6692 2.95946 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 3
M  V30 4 1 3 4
M  V30 5 1 3 66
M  V30 6 1 4 5
M  V30 7 1 4 65
M  V30 8 1 5 6
M  V30 9 1 5 64
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 63
M  V30 17 1 11 12
M  V30 18 1 11 62
M  V30 19 1 12 13
M  V30 20 1 12 60
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 59
M  V30 28 1 18 19
M  V30 29 1 18 58
M  V30 30 1 19 20
M  V30 31 1 19 55
M  V30 32 1 20 21
M  V30 33 1 21 22
M  V30 34 1 22 23
M  V30 35 1 23 28
M  V30 36 1 23 24
M  V30 37 1 24 25
M  V30 38 1 25 26
M  V30 39 1 26 35
M  V30 40 1 26 27
M  V30 41 1 26 54
M  V30 42 1 27 28
M  V30 43 1 27 32
M  V30 44 1 28 29
M  V30 45 1 28 30
M  V30 46 1 30 31
M  V30 47 1 32 33
M  V30 48 1 33 34
M  V30 49 1 34 39
M  V30 50 1 34 35
M  V30 51 1 34 53
M  V30 52 1 35 36
M  V30 53 1 36 37
M  V30 54 2 37 38
M  V30 55 1 38 43
M  V30 56 1 38 39
M  V30 57 1 39 40
M  V30 58 1 39 52
M  V30 59 1 40 41
M  V30 60 1 41 42
M  V30 61 1 42 47
M  V30 62 1 42 43
M  V30 63 1 42 51
M  V30 64 1 43 44
M  V30 65 1 44 45
M  V30 66 1 45 46
M  V30 67 1 45 49
M  V30 68 1 45 50
M  V30 69 1 46 47
M  V30 70 1 47 48
M  V30 71 2 55 56
M  V30 72 1 55 57
M  V30 73 1 60 61
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
冰豆	Co mmon Lentil	Lens culinaris
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
谷精草	Pipewort Flower	Flos Eriocauli
广枣	fruit of Axillary choerospondias	Fructus Choerospondiatis
海风藤	stem of Kadsura Pepper	Caulis Piperis Kadsurae；Caulis Piperis futokadsura
黑大豆	Black Soyabean	Glycine max
黑豆	Black bean	Semen Glycine Max
胡芦巴	Trigonellae Semen	-
花生衣	Semino-dermis Arachidis	Testa Arachidis Hypogaeae
槐花	flower bud of Japanese pagodatree	flos Sophorae

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