CAS号:118194-13-1-大豆皂苷Ab - soyasaponin Ab-科华智慧

1. 主信息

英文名:	soyasaponin Ab
中文名:	大豆皂苷Ab
CAS编号:	118194-13-1
化学分子式：	C₆₇H₁₀₄O₃₃
化学分子量：	1437.5 g/mol
SMILES：	CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
来源：	-
结构类型：	-
其它名称或标识：	soyasaponin Ab

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%	1280	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-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)/t31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,57-,58-,59-,60+,61-,63+,64-,65+,66+,67+/m0/s1

4.3 InChlKey

YZNCIXVBVQRGQN-YUTHWCJWSA-N

4.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C

4.5 lsomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H](C(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 100 109 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -11.156 3.46818 0 0
M  V30 2 C -11.156 4.45909 0 0
M  V30 3 O -10.2978 4.95455 0 0
M  V30 4 O -12.0141 4.95455 0 0
M  V30 5 C -12.8723 4.45909 0 0
M  V30 6 C -13.7304 4.95455 0 0
M  V30 7 C -14.5886 4.45909 0 0
M  V30 8 C -15.4467 4.95455 0 0
M  V30 9 C -15.4467 5.94545 0 0
M  V30 10 C -14.5886 6.44091 0 0
M  V30 11 O -13.7304 5.94545 0 0
M  V30 12 O -14.5886 7.43182 0 0
M  V30 13 C -13.7304 7.92727 0 0
M  V30 14 C -13.7304 8.91818 0 0
M  V30 15 C -12.8723 9.41364 0 0
M  V30 16 O -12.0141 8.91818 0 0
M  V30 17 C -12.0141 7.92727 0 0
M  V30 18 C -12.8723 7.43182 0 0
M  V30 19 O -12.8723 6.44091 0 0
M  V30 20 O -11.156 7.43182 0 0
M  V30 21 C -10.2978 7.92727 0 0
M  V30 22 C -10.2978 8.91818 0 0
M  V30 23 C -9.43968 9.41364 0 0
M  V30 24 C -8.58152 8.91818 0 0
M  V30 25 C -8.58152 7.92727 0 0
M  V30 26 C -9.43968 7.43182 0 0
M  V30 27 C -9.43968 6.44091 0 0
M  V30 28 C -8.58152 5.94545 0 0
M  V30 29 C -7.72337 6.44091 0 0
M  V30 30 C -7.72337 7.43182 0 0
M  V30 31 C -6.86522 7.92727 0 0
M  V30 32 C -6.00707 7.43182 0 0
M  V30 33 C -6.00707 6.44091 0 0
M  V30 34 C -6.86522 5.94545 0 0
M  V30 35 C -6.86522 4.95455 0 0
M  V30 36 C -6.00707 4.45909 0 0
M  V30 37 C -5.14891 4.95455 0 0
M  V30 38 C -5.14891 5.94545 0 0
M  V30 39 C -4.29076 6.44091 0 0
M  V30 40 C -3.43261 5.94545 0 0
M  V30 41 C -3.43261 4.95455 0 0
M  V30 42 C -4.29076 4.45909 0 0
M  V30 43 C -4.78622 3.60094 0 0
M  V30 44 C -3.79531 3.60094 0 0
M  V30 45 O -2.8044 3.60094 0 0
M  V30 46 O -2.57446 4.45909 0 0
M  V30 47 C -1.7163 4.95455 0 0
M  V30 48 C -0.858152 4.45909 0 0
M  V30 49 C -1.97981e-14 4.95455 0 0
M  V30 50 C -2.44618e-14 5.94545 0 0
M  V30 51 C -0.858152 6.44091 0 0
M  V30 52 O -1.7163 5.94545 0 0
M  V30 53 C -0.858152 7.43182 0 0
M  V30 54 O -1.7163 7.92727 0 0
M  V30 55 O -3.73096e-14 7.92727 0 0
M  V30 56 O 0.858152 6.44091 0 0
M  V30 57 O 0.858152 4.45909 0 0
M  V30 58 O -0.858152 3.46818 0 0
M  V30 59 C -6.95028e-15 2.97273 0 0
M  V30 60 C -5.80699e-15 1.98182 0 0
M  V30 61 C 0.858152 1.48636 0 0
M  V30 62 C 1.7163 1.98182 0 0
M  V30 63 C 1.7163 2.97273 0 0
M  V30 64 O 0.858152 3.46818 0 0
M  V30 65 C 2.57446 3.46818 0 0
M  V30 66 O 3.43261 2.97273 0 0
M  V30 67 O 2.57446 1.48636 0 0
M  V30 68 O 0.858152 0.495455 0 0
M  V30 69 O -0.858152 1.48636 0 0
M  V30 70 C -0.858152 0.495455 0 0
M  V30 71 C -1.7163 -5.50065e-15 0 0
M  V30 72 C -1.7163 -0.990909 0 0
M  V30 73 C -0.858152 -1.48636 0 0
M  V30 74 C 1.14329e-15 -0.990909 0 0
M  V30 75 O -0 -0 0 0
M  V30 76 C 0.858152 -1.48636 0 0
M  V30 77 O 1.7163 -0.990909 0 0
M  V30 78 O -0.858152 -2.47727 0 0
M  V30 79 O -2.57446 -1.48636 0 0
M  V30 80 O -2.57446 0.495455 0 0
M  V30 81 C -5.14891 6.93636 0 0
M  V30 82 C -8.58152 4.95455 0 0
M  V30 83 C -7.72337 5.45 0 0
M  V30 84 C -10.2978 6.93636 0 0
M  V30 85 C -8.94422 10.2718 0 0
M  V30 86 C -9.93513 10.2718 0 0
M  V30 87 O -11.156 9.41364 0 0
M  V30 88 O -14.5886 9.41364 0 0
M  V30 89 O -16.3049 6.44091 0 0
M  V30 90 C -16.3049 7.43182 0 0
M  V30 91 O -17.163 7.92727 0 0
M  V30 92 C -15.4467 7.92727 0 0
M  V30 93 O -16.3049 4.45909 0 0
M  V30 94 C -17.163 4.95455 0 0
M  V30 95 O -17.163 5.94545 0 0
M  V30 96 C -18.0212 4.45909 0 0
M  V30 97 O -14.5886 3.46818 0 0
M  V30 98 C -15.4467 2.97273 0 0
M  V30 99 O -16.3049 3.46818 0 0
M  V30 100 C -15.4467 1.98182 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 7 97
M  V30 10 1 8 9
M  V30 11 1 8 93
M  V30 12 1 9 10
M  V30 13 1 9 89
M  V30 14 1 10 11
M  V30 15 1 10 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 88
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 17 20
M  V30 25 1 18 19
M  V30 26 1 20 21
M  V30 27 1 21 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 22 87
M  V30 31 1 23 24
M  V30 32 1 23 85
M  V30 33 1 23 86
M  V30 34 1 24 25
M  V30 35 1 25 30
M  V30 36 1 25 26
M  V30 37 1 26 27
M  V30 38 1 26 84
M  V30 39 1 27 28
M  V30 40 1 28 29
M  V30 41 1 29 34
M  V30 42 1 29 30
M  V30 43 1 29 83
M  V30 44 2 30 31
M  V30 45 1 31 32
M  V30 46 1 32 33
M  V30 47 1 33 38
M  V30 48 1 33 34
M  V30 49 1 34 35
M  V30 50 1 34 82
M  V30 51 1 35 36
M  V30 52 1 36 37
M  V30 53 1 37 42
M  V30 54 1 37 38
M  V30 55 1 38 39
M  V30 56 1 38 81
M  V30 57 1 39 40
M  V30 58 1 40 41
M  V30 59 1 41 42
M  V30 60 1 41 46
M  V30 61 1 42 43
M  V30 62 1 42 44
M  V30 63 1 44 45
M  V30 64 1 46 47
M  V30 65 1 47 52
M  V30 66 1 47 48
M  V30 67 1 48 49
M  V30 68 1 48 58
M  V30 69 1 49 50
M  V30 70 1 49 57
M  V30 71 1 50 51
M  V30 72 1 50 56
M  V30 73 1 51 52
M  V30 74 1 51 53
M  V30 75 2 53 54
M  V30 76 1 53 55
M  V30 77 1 58 59
M  V30 78 1 59 64
M  V30 79 1 59 60
M  V30 80 1 60 61
M  V30 81 1 60 69
M  V30 82 1 61 62
M  V30 83 1 61 68
M  V30 84 1 62 63
M  V30 85 1 62 67
M  V30 86 1 63 64
M  V30 87 1 63 65
M  V30 88 1 65 66
M  V30 89 1 69 70
M  V30 90 1 70 75
M  V30 91 1 70 71
M  V30 92 1 71 72
M  V30 93 1 71 80
M  V30 94 1 72 73
M  V30 95 1 72 79
M  V30 96 1 73 74
M  V30 97 1 73 78
M  V30 98 1 74 75
M  V30 99 1 74 76
M  V30 100 1 76 77
M  V30 101 1 89 90
M  V30 102 2 90 91
M  V30 103 1 90 92
M  V30 104 1 93 94
M  V30 105 2 94 95
M  V30 106 1 94 96
M  V30 107 1 97 98
M  V30 108 2 98 99
M  V30 109 1 98 100
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