CAS号:166338-14-3-大叶柴胡皂苷II - Chikusaikoside II-科华智慧

1. 主信息

英文名:	Chikusaikoside II
中文名:	大叶柴胡皂苷II
CAS编号:	166338-14-3
化学分子式：	C₄₈H₇₈O₁₈
化学分子量：	943.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC67C5(CC(C8(C6CC(CC8)(C)C)CO7)O)C)C)C)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
来源：	-
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)

环境要求

货期

说明

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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,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C48H78O18/c1-22-30(52)32(54)36(58)40(62-22)66-38-24(19-60-39-35(57)33(55)31(53)23(18-49)63-39)64-41(37(59)34(38)56)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,43-,44-,45+,46-,47+,48-/m0/s1

4.3 InChlKey

ZDKCXSMMRXSSDE-USKWYDBASA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC67C5(CC(C8(C6CC(CC8)(C)C)CO7)O)C)C)C)COC9C(C(C(C(O9)CO)O)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](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(C[C@@H]([C@@]8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)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 74 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.55347 5.94751 0 0
M  V30 2 C 3.53851 4.94762 0 0
M  V30 3 C 4.39696 4.43472 0 0
M  V30 4 C 4.382 3.43483 0 0
M  V30 5 C 3.50859 2.94784 0 0
M  V30 6 C 2.65014 3.46074 0 0
M  V30 7 O 2.6651 4.46063 0 0
M  V30 8 O 1.77674 2.97375 0 0
M  V30 9 C 0.918286 3.48665 0 0
M  V30 10 C 0.0448782 2.99966 0 0
M  V30 11 O -0.813571 3.51256 0 0
M  V30 12 C -0.798611 4.51245 0 0
M  V30 13 C 0.074797 4.99944 0 0
M  V30 14 C 0.933246 4.48654 0 0
M  V30 15 O 1.80665 4.97353 0 0
M  V30 16 O 0.0897564 5.99933 0 0
M  V30 17 O -1.65706 5.02535 0 0
M  V30 18 C -2.53047 4.53836 0 0
M  V30 19 C -3.14863 4.9077 0 0
M  V30 20 C -3.77757 4.55702 0 0
M  V30 21 C -3.78834 3.83701 0 0
M  V30 22 C -3.17018 3.46767 0 0
M  V30 23 C -2.54124 3.81835 0 0
M  V30 24 C -2.05425 2.94494 0 0
M  V30 25 C -1.54135 3.80339 0 0
M  V30 26 O -1.05436 2.92998 0 0
M  V30 27 C -3.18095 2.74766 0 0
M  V30 28 C -3.80988 2.39698 0 0
M  V30 29 C -4.42805 2.76632 0 0
M  V30 30 C -4.41727 3.48633 0 0
M  V30 31 C -5.03544 3.85567 0 0
M  V30 32 C -5.66437 3.50499 0 0
M  V30 33 C -5.67514 2.78498 0 0
M  V30 34 C -5.05698 2.41564 0 0
M  V30 35 C -4.96032 1.70207 0 0
M  V30 36 C -5.45795 1.18159 0 0
M  V30 37 C -6.17514 1.24613 0 0
M  V30 38 C -5.36613 1.83392 0 0
M  V30 39 C -4.45258 1.42718 0 0
M  V30 40 C -4.34805 0.432661 0 0
M  V30 41 C -5.15707 -0.155124 0 0
M  V30 42 C -6.07061 0.251613 0 0
M  V30 43 C -3.76027 -0.376356 0 0
M  V30 44 C -3.35353 0.53719 0 0
M  V30 45 C -6.98416 1.83392 0 0
M  V30 46 O -6.67514 2.78498 0 0
M  V30 47 O -5.10657 0.245351 0 0
M  V30 48 C -6.05519 2.35584 0 0
M  V30 49 C -4.443 1.76643 0 0
M  V30 50 C -4.64679 4.34991 0 0
M  V30 51 C 0.0299188 1.99978 0 0
M  V30 52 O -0.843489 1.51279 0 0
M  V30 53 C -0.858449 0.512899 0 0
M  V30 54 C -1.73186 0.0259105 0 0
M  V30 55 C -1.74682 -0.973978 0 0
M  V30 56 C -0.888368 -1.48688 0 0
M  V30 57 C -0.0149594 -0.999888 0 0
M  V30 58 O 0 -0 0 0
M  V30 59 C 0.843489 -1.51279 0 0
M  V30 60 O 0.82853 -2.51268 0 0
M  V30 61 O -0.903327 -2.48677 0 0
M  V30 62 O -2.62022 -1.46097 0 0
M  V30 63 O -2.59031 0.53881 0 0
M  V30 64 O 3.49363 1.94796 0 0
M  V30 65 O 5.24045 2.92193 0 0
M  V30 66 O 5.27037 4.92171 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 51
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 23
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 30
M  V30 29 1 21 22
M  V30 30 1 21 50
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 29 34
M  V30 39 1 29 30
M  V30 40 1 29 49
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 43 1 32 33
M  V30 44 1 33 38
M  V30 45 1 33 46
M  V30 46 1 33 34
M  V30 47 1 34 35
M  V30 48 1 34 48
M  V30 49 1 35 36
M  V30 50 1 36 37
M  V30 51 1 36 47
M  V30 52 1 37 42
M  V30 53 1 37 38
M  V30 54 1 37 45
M  V30 55 1 38 39
M  V30 56 1 39 40
M  V30 57 1 40 41
M  V30 58 1 40 43
M  V30 59 1 40 44
M  V30 60 1 41 42
M  V30 61 1 45 46
M  V30 62 1 51 52
M  V30 63 1 52 53
M  V30 64 1 53 58
M  V30 65 1 53 54
M  V30 66 1 54 55
M  V30 67 1 54 63
M  V30 68 1 55 56
M  V30 69 1 55 62
M  V30 70 1 56 57
M  V30 71 1 56 61
M  V30 72 1 57 58
M  V30 73 1 57 59
M  V30 74 1 59 60
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)

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5.2 ¹H核磁共振谱(¹H NMR)

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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