CAS号:366814-43-9-白头翁皂苷E - Chinensioside B-科华智慧

1. 主信息

英文名:	Chinensioside B
中文名:	白头翁皂苷E
CAS编号:	366814-43-9
化学分子式：	C₆₅H₁₀₆O₃₁
化学分子量：	1383.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	3-O-(beta-D-glucopyranosyl(1-->4))(alpha-L-rhamnopyranosyl(1-->2))-alpha-L-arabinopyranosyl-23-hydroxybetulinic acid 28-O-alpha-L-rhamnopyranosyl(1-->4)-beta-D-glucopyranosyl(1-->6)-beta-D-glucopyranosyl ester pulsatilloside E

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%	2200	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,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

4.2 InChl

InChI=1S/C65H106O31/c1-24(2)27-11-16-65(60(84)96-58-50(82)45(77)40(72)31(91-58)21-85-54-51(83)46(78)52(30(20-67)90-54)94-55-47(79)42(74)37(69)25(3)87-55)18-17-63(7)28(36(27)65)9-10-34-61(5)14-13-35(62(6,23-68)33(61)12-15-64(34,63)8)93-59-53(95-56-48(80)43(75)38(70)26(4)88-56)41(73)32(22-86-59)92-57-49(81)44(76)39(71)29(19-66)89-57/h25-59,66-83H,1,9-23H2,2-8H3/t25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,61-,62-,63+,64+,65-/m0/s1

4.3 InChlKey

WKNXZHOQPHRDKT-RUGHYGOFSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)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](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 96 106 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.71365 6.48479 0 0
M  V30 2 C -5.92156 5.50664 0 0
M  V30 3 C -6.87262 5.19763 0 0
M  V30 4 C -7.08053 4.21948 0 0
M  V30 5 C -6.33739 3.55035 0 0
M  V30 6 C -5.38633 3.85937 0 0
M  V30 7 O -5.17842 4.83751 0 0
M  V30 8 O -4.64319 3.19024 0 0
M  V30 9 C -4.8511 2.21209 0 0
M  V30 10 C -5.80215 1.90307 0 0
M  V30 11 O -6.01007 0.924924 0 0
M  V30 12 C -5.26692 0.255793 0 0
M  V30 13 C -4.31586 0.56481 0 0
M  V30 14 C -4.10795 1.54296 0 0
M  V30 15 O -3.1569 1.85197 0 0
M  V30 16 O -3.57272 -0.10432 0 0
M  V30 17 O -5.47483 -0.722354 0 0
M  V30 18 C -4.73169 -1.39148 0 0
M  V30 19 C -4.9396 -2.36963 0 0
M  V30 20 C -5.89066 -2.67865 0 0
M  V30 21 C -6.09857 -3.6568 0 0
M  V30 22 C -5.35542 -4.32593 0 0
M  V30 23 C -4.40437 -4.01691 0 0
M  V30 24 O -4.19645 -3.03876 0 0
M  V30 25 O -3.66122 -4.68604 0 0
M  V30 26 C -2.71016 -4.37702 0 0
M  V30 27 O -2.50225 -3.39888 0 0
M  V30 28 C -1.96702 -5.04615 0 0
M  V30 29 C -2.5548 -5.85517 0 0
M  V30 30 C -1.96702 -6.66419 0 0
M  V30 31 C -1.01596 -6.35517 0 0
M  V30 32 C -1.01596 -5.35517 0 0
M  V30 33 C -0.272818 -4.68604 0 0
M  V30 34 C 0.678238 -4.99506 0 0
M  V30 35 C 1.42138 -4.32593 0 0
M  V30 36 C 1.21347 -3.34778 0 0
M  V30 37 C 1.95662 -2.67865 0 0
M  V30 38 C 2.90767 -2.98767 0 0
M  V30 39 C 3.65082 -2.31854 0 0
M  V30 40 C 3.44291 -1.34039 0 0
M  V30 41 C 2.49185 -1.03137 0 0
M  V30 42 C 1.7487 -1.7005 0 0
M  V30 43 C 0.797648 -1.39148 0 0
M  V30 44 C 0.0545032 -2.06062 0 0
M  V30 45 C 0.262415 -3.03876 0 0
M  V30 46 C -0.48073 -3.70789 0 0
M  V30 47 C -1.43179 -3.39888 0 0
M  V30 48 C -2.17493 -4.06801 0 0
M  V30 49 C -0.688642 -2.72975 0 0
M  V30 50 C -0.688642 -2.72975 0 0
M  V30 51 C 1.82272 -0.288226 0 0
M  V30 52 C 2.80087 -0.0803148 0 0
M  V30 53 O 2.13174 0.66283 0 0
M  V30 54 O 4.18605 -0.671258 0 0
M  V30 55 C 3.97814 0.30689 0 0
M  V30 56 C 4.72128 0.976021 0 0
M  V30 57 C 4.51337 1.95417 0 0
M  V30 58 C 3.56232 2.26319 0 0
M  V30 59 C 2.81917 1.59405 0 0
M  V30 60 O 3.02708 0.615907 0 0
M  V30 61 O 3.3544 3.24133 0 0
M  V30 62 C 4.09755 3.91046 0 0
M  V30 63 C 5.04861 3.60145 0 0
M  V30 64 C 5.79175 4.27058 0 0
M  V30 65 C 5.58384 5.24872 0 0
M  V30 66 C 4.63278 5.55774 0 0
M  V30 67 O 3.88964 4.88861 0 0
M  V30 68 C 4.42487 6.53589 0 0
M  V30 69 O 5.16802 7.20502 0 0
M  V30 70 O 6.32698 5.91786 0 0
M  V30 71 O 6.74281 3.96156 0 0
M  V30 72 O 5.25652 2.6233 0 0
M  V30 73 O 5.25652 2.6233 0 0
M  V30 74 O 5.67234 0.667004 0 0
M  V30 75 C 6.41549 1.33613 0 0
M  V30 76 C 7.36654 1.02712 0 0
M  V30 77 C 8.10969 1.69625 0 0
M  V30 78 C 7.90177 2.6744 0 0
M  V30 79 C 6.95072 2.98341 0 0
M  V30 80 O 6.20757 2.31428 0 0
M  V30 81 C 6.74281 3.96156 0 0
M  V30 82 O 8.64492 3.34353 0 0
M  V30 83 O 9.06074 1.38723 0 0
M  V30 84 O 7.57445 0.0489695 0 0
M  V30 85 C 2.16453 -3.6568 0 0
M  V30 86 C 0.866025 -0.5 0 0
M  V30 87 C 1.73205 -3.33067e-16 0 0
M  V30 88 C 0 0 0 0
M  V30 89 O -5.56333 -5.30408 0 0
M  V30 90 O -7.04962 -3.96581 0 0
M  V30 91 O -6.6338 -2.00952 0 0
M  V30 92 C -6.5453 2.5722 0 0
M  V30 93 O -6.33739 3.55035 0 0
M  V30 94 O -6.5453 2.5722 0 0
M  V30 95 O -8.03159 3.91046 0 0
M  V30 96 O -7.61576 5.86676 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 96
M  V30 6 1 4 5
M  V30 7 1 4 95
M  V30 8 1 5 6
M  V30 9 1 5 94
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 92
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 91
M  V30 29 1 21 22
M  V30 30 1 21 90
M  V30 31 1 22 23
M  V30 32 1 22 89
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 26 28
M  V30 38 1 28 32
M  V30 39 1 28 48
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 1 31 32
M  V30 44 1 31 86
M  V30 45 1 32 33
M  V30 46 1 33 46
M  V30 47 1 33 34
M  V30 48 1 34 35
M  V30 49 1 35 36
M  V30 50 1 36 45
M  V30 51 1 36 37
M  V30 52 1 37 42
M  V30 53 1 37 38
M  V30 54 1 37 85
M  V30 55 1 38 39
M  V30 56 1 39 40
M  V30 57 1 40 41
M  V30 58 1 40 54
M  V30 59 1 41 42
M  V30 60 1 41 51
M  V30 61 1 41 52
M  V30 62 1 42 43
M  V30 63 1 43 44
M  V30 64 1 44 45
M  V30 65 1 45 46
M  V30 66 1 45 50
M  V30 67 1 46 47
M  V30 68 1 46 49
M  V30 69 1 47 48
M  V30 70 1 52 53
M  V30 71 1 54 55
M  V30 72 1 55 60
M  V30 73 1 55 56
M  V30 74 1 56 57
M  V30 75 1 56 74
M  V30 76 1 57 58
M  V30 77 1 57 73
M  V30 78 1 58 59
M  V30 79 1 58 61
M  V30 80 1 59 60
M  V30 81 1 61 62
M  V30 82 1 62 67
M  V30 83 1 62 63
M  V30 84 1 63 64
M  V30 85 1 63 72
M  V30 86 1 64 65
M  V30 87 1 64 71
M  V30 88 1 65 66
M  V30 89 1 65 70
M  V30 90 1 66 67
M  V30 91 1 66 68
M  V30 92 1 68 69
M  V30 93 1 74 75
M  V30 94 1 75 80
M  V30 95 1 75 76
M  V30 96 1 76 77
M  V30 97 1 76 84
M  V30 98 1 77 78
M  V30 99 1 77 83
M  V30 100 1 78 79
M  V30 101 1 78 82
M  V30 102 1 79 80
M  V30 103 1 79 81
M  V30 104 2 86 87
M  V30 105 1 86 88
M  V30 106 1 92 93
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