CAS号:117230-33-8-大豆皂苷Aa - Soyasaponin Aa-科华智慧

1. 主信息

英文名:	Soyasaponin Aa
中文名:	大豆皂苷Aa
CAS编号:	117230-33-8
化学分子式：	C₆₄H₁₀₀O₃₁
化学分子量：	1365.5 g/mol
SMILES：	CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)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
来源：	-
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%	1920	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

5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[9-[3,5-dihydroxy-4-(3,4,5-triacetyloxyoxan-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]-3,4-dihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82)

4.3 InChlKey

KBGJRGWLUHSDLW-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)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

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 95 104 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 17.1556 -10.8952 0 0
M  V30 2 C 18.0133 -10.4 0 0
M  V30 3 O 18.8711 -10.8952 0 0
M  V30 4 O 18.0133 -9.40952 0 0
M  V30 5 C 17.1556 -8.91429 0 0
M  V30 6 C 16.2978 -9.40952 0 0
M  V30 7 O 15.44 -8.91429 0 0
M  V30 8 C 15.44 -7.92381 0 0
M  V30 9 C 16.2978 -7.42857 0 0
M  V30 10 C 17.1556 -7.92381 0 0
M  V30 11 O 18.0133 -7.42857 0 0
M  V30 12 C 18.8711 -7.92381 0 0
M  V30 13 O 19.7289 -7.42857 0 0
M  V30 14 C 18.8711 -8.91429 0 0
M  V30 15 O 16.2978 -6.4381 0 0
M  V30 16 C 17.1556 -5.94286 0 0
M  V30 17 O 17.1556 -4.95238 0 0
M  V30 18 C 18.0133 -6.4381 0 0
M  V30 19 O 14.5822 -7.42857 0 0
M  V30 20 C 13.7244 -7.92381 0 0
M  V30 21 C 13.7244 -8.91429 0 0
M  V30 22 C 12.8667 -9.40952 0 0
M  V30 23 O 12.0089 -8.91429 0 0
M  V30 24 C 12.0089 -7.92381 0 0
M  V30 25 C 12.8667 -7.42857 0 0
M  V30 26 O 12.8667 -6.4381 0 0
M  V30 27 O 11.1511 -7.42857 0 0
M  V30 28 C 10.2933 -7.92381 0 0
M  V30 29 C 10.2933 -8.91429 0 0
M  V30 30 C 9.43555 -9.40952 0 0
M  V30 31 C 8.57778 -8.91429 0 0
M  V30 32 C 8.57778 -7.92381 0 0
M  V30 33 C 9.43555 -7.42857 0 0
M  V30 34 C 9.43555 -6.4381 0 0
M  V30 35 C 8.57778 -5.94286 0 0
M  V30 36 C 7.72 -6.4381 0 0
M  V30 37 C 7.72 -7.42857 0 0
M  V30 38 C 6.86222 -7.92381 0 0
M  V30 39 C 6.00444 -7.42857 0 0
M  V30 40 C 6.00444 -6.4381 0 0
M  V30 41 C 6.86222 -5.94286 0 0
M  V30 42 C 6.86222 -4.95238 0 0
M  V30 43 C 6.00444 -4.45714 0 0
M  V30 44 C 5.14667 -4.95238 0 0
M  V30 45 C 5.14667 -5.94286 0 0
M  V30 46 C 4.28889 -6.4381 0 0
M  V30 47 C 3.43111 -5.94286 0 0
M  V30 48 C 3.43111 -4.95238 0 0
M  V30 49 C 4.28889 -4.45714 0 0
M  V30 50 C 4.78413 -3.59937 0 0
M  V30 51 C 3.79365 -3.59937 0 0
M  V30 52 O 2.80317 -3.59937 0 0
M  V30 53 O 2.57333 -4.45714 0 0
M  V30 54 C 1.71556 -4.95238 0 0
M  V30 55 C 0.857778 -4.45714 0 0
M  V30 56 C 4.44258e-14 -4.95238 0 0
M  V30 57 C 5.23433e-14 -5.94286 0 0
M  V30 58 C 0.857778 -6.4381 0 0
M  V30 59 O 1.71556 -5.94286 0 0
M  V30 60 C 0.857778 -7.42857 0 0
M  V30 61 O 1.71556 -7.92381 0 0
M  V30 62 O 8.09342e-14 -7.92381 0 0
M  V30 63 O -0.857778 -6.4381 0 0
M  V30 64 O -0.857778 -4.45714 0 0
M  V30 65 O 0.857778 -3.46667 0 0
M  V30 66 C 2.11133e-14 -2.97143 0 0
M  V30 67 C 1.5835e-14 -1.98095 0 0
M  V30 68 C -0.857778 -1.48571 0 0
M  V30 69 C -1.71556 -1.98095 0 0
M  V30 70 C -1.71556 -2.97143 0 0
M  V30 71 O -0.857778 -3.46667 0 0
M  V30 72 C -2.57333 -3.46667 0 0
M  V30 73 O -3.43111 -2.97143 0 0
M  V30 74 O -2.57333 -1.48571 0 0
M  V30 75 O -0.857778 -0.495238 0 0
M  V30 76 O 0.857778 -1.48571 0 0
M  V30 77 C 0.857778 -0.495238 0 0
M  V30 78 C 1.71556 1.8804e-14 0 0
M  V30 79 C 1.71556 0.990476 0 0
M  V30 80 C 0.857778 1.48571 0 0
M  V30 81 C -1.12164e-14 0.990476 0 0
M  V30 82 O 0 0 0 0
M  V30 83 C -0.857778 1.48571 0 0
M  V30 84 O -1.71556 0.990476 0 0
M  V30 85 O 0.857778 2.47619 0 0
M  V30 86 O 2.57333 1.48571 0 0
M  V30 87 O 2.57333 -0.495238 0 0
M  V30 88 C 5.14667 -6.93333 0 0
M  V30 89 C 8.57778 -4.95238 0 0
M  V30 90 C 7.72 -5.44762 0 0
M  V30 91 C 10.2933 -6.93333 0 0
M  V30 92 C 8.94031 -10.2673 0 0
M  V30 93 C 9.93079 -10.2673 0 0
M  V30 94 O 11.1511 -9.40952 0 0
M  V30 95 O 14.5822 -9.40952 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 10
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 19
M  V30 11 1 9 10
M  V30 12 1 9 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 16 18
M  V30 20 1 19 20
M  V30 21 1 20 25
M  V30 22 1 20 21
M  V30 23 1 21 22
M  V30 24 1 21 95
M  V30 25 1 22 23
M  V30 26 1 23 24
M  V30 27 1 24 25
M  V30 28 1 24 27
M  V30 29 1 25 26
M  V30 30 1 27 28
M  V30 31 1 28 33
M  V30 32 1 28 29
M  V30 33 1 29 30
M  V30 34 1 29 94
M  V30 35 1 30 31
M  V30 36 1 30 92
M  V30 37 1 30 93
M  V30 38 1 31 32
M  V30 39 1 32 37
M  V30 40 1 32 33
M  V30 41 1 33 34
M  V30 42 1 33 91
M  V30 43 1 34 35
M  V30 44 1 35 36
M  V30 45 1 36 41
M  V30 46 1 36 37
M  V30 47 1 36 90
M  V30 48 2 37 38
M  V30 49 1 38 39
M  V30 50 1 39 40
M  V30 51 1 40 45
M  V30 52 1 40 41
M  V30 53 1 41 42
M  V30 54 1 41 89
M  V30 55 1 42 43
M  V30 56 1 43 44
M  V30 57 1 44 49
M  V30 58 1 44 45
M  V30 59 1 45 46
M  V30 60 1 45 88
M  V30 61 1 46 47
M  V30 62 1 47 48
M  V30 63 1 48 49
M  V30 64 1 48 53
M  V30 65 1 49 50
M  V30 66 1 49 51
M  V30 67 1 51 52
M  V30 68 1 53 54
M  V30 69 1 54 59
M  V30 70 1 54 55
M  V30 71 1 55 56
M  V30 72 1 55 65
M  V30 73 1 56 57
M  V30 74 1 56 64
M  V30 75 1 57 58
M  V30 76 1 57 63
M  V30 77 1 58 59
M  V30 78 1 58 60
M  V30 79 2 60 61
M  V30 80 1 60 62
M  V30 81 1 65 66
M  V30 82 1 66 71
M  V30 83 1 66 67
M  V30 84 1 67 68
M  V30 85 1 67 76
M  V30 86 1 68 69
M  V30 87 1 68 75
M  V30 88 1 69 70
M  V30 89 1 69 74
M  V30 90 1 70 71
M  V30 91 1 70 72
M  V30 92 1 72 73
M  V30 93 1 76 77
M  V30 94 1 77 82
M  V30 95 1 77 78
M  V30 96 1 78 79
M  V30 97 1 78 87
M  V30 98 1 79 80
M  V30 99 1 79 86
M  V30 100 1 80 81
M  V30 101 1 80 85
M  V30 102 1 81 82
M  V30 103 1 81 83
M  V30 104 1 83 84
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