CAS号:162857-65-0-瓜子金皂苷V - CID 85125579-科华智慧

1. 主信息

英文名:	CID 85125579
中文名:	瓜子金皂苷V
CAS编号:	162857-65-0
化学分子式：	C₅₈H₉₄O₂₇
化学分子量：	1223.3 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)O)O
来源：	瓜子金
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	20mg	HPLC≥95%	640	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

[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C58H94O27/c1-24-41(81-46-38(70)33(65)28(64)20-76-46)42(82-50-44(73)58(75,22-62)23-77-50)40(72)48(78-24)83-43-37(69)35(67)30(19-60)80-49(43)85-51(74)57-14-12-52(2,3)16-26(57)25-8-9-32-53(4)17-27(63)45(84-47-39(71)36(68)34(66)29(18-59)79-47)54(5,21-61)31(53)10-11-56(32,7)55(25,6)13-15-57/h8,24,26-50,59-73,75H,9-23H2,1-7H3

4.3 InChlKey

OIVDEBIGYOTPKV-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)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 85 94 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.936052 0.250814 0 0
M  V30 2 C -1.62129 -0.434423 0 0
M  V30 3 C -1.37047 -1.37047 0 0
M  V30 4 C -2.05571 -2.05571 0 0
M  V30 5 C -2.99176 -1.8049 0 0
M  V30 6 C -3.24258 -0.868846 0 0
M  V30 7 O -2.55734 -0.183609 0 0
M  V30 8 O -4.17863 -0.618032 0 0
M  V30 9 C -4.42944 0.31802 0 0
M  V30 10 C -3.74421 1.00326 0 0
M  V30 11 C -3.99502 1.93931 0 0
M  V30 12 C -4.93107 2.19012 0 0
M  V30 13 O -5.61631 1.50489 0 0
M  V30 14 C -5.3655 0.568834 0 0
M  V30 15 O -6.05073 -0.116403 0 0
M  V30 16 C -7.92284 0.385225 0 0
M  V30 17 O -9.29331 -0.98525 0 0
M  V30 18 C -8.17365 1.32128 0 0
M  V30 19 C -8.17365 2.29035 0 0
M  V30 20 C -9.01289 2.77489 0 0
M  V30 21 C -9.85213 2.29035 0 0
M  V30 22 C -9.85213 1.32128 0 0
M  V30 23 C -9.01289 0.836741 0 0
M  V30 24 C -9.01289 -0.132331 0 0
M  V30 25 C -9.85213 -0.616867 0 0
M  V30 26 C -9.85213 -1.58594 0 0
M  V30 27 C -9.01289 -2.07048 0 0
M  V30 28 C -8.17365 -1.58594 0 0
M  V30 29 C -8.17365 -0.616867 0 0
M  V30 30 C -7.33441 -0.132331 0 0
M  V30 31 C -7.33441 0.836741 0 0
M  V30 32 C -6.49517 -1.58594 0 0
M  V30 33 C -7.33441 -2.07048 0 0
M  V30 34 C -7.33441 -3.03955 0 0
M  V30 35 C -8.17365 -3.52408 0 0
M  V30 36 C -9.01289 -3.03955 0 0
M  V30 37 C -9.85213 -3.52408 0 0
M  V30 38 C -9.85213 -4.49316 0 0
M  V30 39 C -9.01289 -4.97769 0 0
M  V30 40 C -8.17365 -4.49316 0 0
M  V30 41 C -7.20458 -4.49316 0 0
M  V30 42 C -7.68912 -5.3324 0 0
M  V30 43 O -8.17365 -6.17164 0 0
M  V30 44 O -9.01289 -5.94676 0 0
M  V30 45 C -9.85213 -6.4313 0 0
M  V30 46 C -9.85213 -7.40037 0 0
M  V30 47 C -10.6914 -7.88491 0 0
M  V30 48 C -11.5306 -7.40037 0 0
M  V30 49 C -11.5306 -6.4313 0 0
M  V30 50 O -10.6914 -5.94676 0 0
M  V30 51 C -12.3699 -5.94676 0 0
M  V30 52 O -13.2091 -6.4313 0 0
M  V30 53 O -12.3699 -7.88491 0 0
M  V30 54 O -10.6914 -8.85398 0 0
M  V30 55 O -9.01289 -7.88491 0 0
M  V30 56 O -10.6914 -4.97769 0 0
M  V30 57 C -9.85213 -2.55501 0 0
M  V30 58 C -7.33441 -1.1014 0 0
M  V30 59 C -10.8212 2.29035 0 0
M  V30 60 C -10.3367 3.12959 0 0
M  V30 61 C -5.18189 3.12618 0 0
M  V30 62 O -4.49665 3.81141 0 0
M  V30 63 O -3.30978 2.62455 0 0
M  V30 64 O -2.80816 0.752443 0 0
M  V30 65 O -3.677 -2.49014 0 0
M  V30 66 O -1.8049 -2.99176 0 0
M  V30 67 C -2.49014 -3.677 0 0
M  V30 68 C -2.33854 -4.63414 0 0
M  V30 69 C -3.20199 -5.07409 0 0
M  V30 70 C -3.88723 -4.38886 0 0
M  V30 71 O -3.44728 -3.52541 0 0
M  V30 72 C -3.81185 -5.8272 0 0
M  V30 73 O -4.76899 -5.67561 0 0
M  V30 74 O -2.8547 -5.9788 0 0
M  V30 75 O -1.47509 -5.07409 0 0
M  V30 76 O -0.434423 -1.62129 0 0
M  V30 77 C 0.250814 -0.936052 0 0
M  V30 78 C 1.18687 -1.18687 0 0
M  V30 79 C 1.8721 -0.501629 0 0
M  V30 80 C 1.62129 0.434423 0 0
M  V30 81 C 0.685237 0.685237 0 0
M  V30 82 O 0 -0 0 0
M  V30 83 O 2.30653 1.11966 0 0
M  V30 84 O 2.80816 -0.752443 0 0
M  V30 85 O 1.43768 -2.12292 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 76
M  V30 6 1 4 5
M  V30 7 1 4 66
M  V30 8 1 5 6
M  V30 9 1 5 65
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 64
M  V30 17 1 11 12
M  V30 18 1 11 63
M  V30 19 1 12 13
M  V30 20 1 12 61
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 1 18 23
M  V30 27 1 18 31
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 59
M  V30 33 1 21 60
M  V30 34 1 22 23
M  V30 35 1 23 24
M  V30 36 1 24 29
M  V30 37 2 24 25
M  V30 38 1 25 26
M  V30 39 1 26 27
M  V30 40 1 27 36
M  V30 41 1 27 28
M  V30 42 1 28 29
M  V30 43 1 28 33
M  V30 44 1 28 58
M  V30 45 1 29 30
M  V30 46 1 29 32
M  V30 47 1 30 31
M  V30 48 1 33 34
M  V30 49 1 34 35
M  V30 50 1 35 40
M  V30 51 1 35 36
M  V30 52 1 36 37
M  V30 53 1 36 57
M  V30 54 1 37 38
M  V30 55 1 38 39
M  V30 56 1 38 56
M  V30 57 1 39 40
M  V30 58 1 39 44
M  V30 59 1 40 41
M  V30 60 1 40 42
M  V30 61 1 42 43
M  V30 62 1 44 45
M  V30 63 1 45 50
M  V30 64 1 45 46
M  V30 65 1 46 47
M  V30 66 1 46 55
M  V30 67 1 47 48
M  V30 68 1 47 54
M  V30 69 1 48 49
M  V30 70 1 48 53
M  V30 71 1 49 50
M  V30 72 1 49 51
M  V30 73 1 51 52
M  V30 74 1 61 62
M  V30 75 1 66 67
M  V30 76 1 67 71
M  V30 77 1 67 68
M  V30 78 1 68 69
M  V30 79 1 68 75
M  V30 80 1 69 70
M  V30 81 1 69 72
M  V30 82 1 69 74
M  V30 83 1 70 71
M  V30 84 1 72 73
M  V30 85 1 76 77
M  V30 86 1 77 82
M  V30 87 1 77 78
M  V30 88 1 78 79
M  V30 89 1 78 85
M  V30 90 1 79 80
M  V30 91 1 79 84
M  V30 92 1 80 81
M  V30 93 1 80 83
M  V30 94 1 81 82
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