CAS号:344911-90-6-辽东楤木皂苷X - Congmunoside X-科华智慧

1. 主信息

英文名:	Congmunoside X
中文名:	辽东楤木皂苷X
CAS编号:	344911-90-6
化学分子式：	C₆₀H₉₈O₂₈
化学分子量：	1267.4 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C
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%	1120	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2080	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)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(22-64)82-52)85-49-42(74)39(71)34(66)26(19-61)79-49/h8,25-53,61-77H,9-23H2,1-7H3/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-,57-,58+,59+,60-/m0/s1

4.3 InChlKey

WMSZDXQCLFUBAQ-FJNJJAFCSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C2C1)C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 88 97 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.12865 2.67948 0 0
M  V30 2 C -3.42875 1.97959 0 0
M  V30 3 C -2.57157 1.48469 0 0
M  V30 4 C -2.57157 0.494898 0 0
M  V30 5 C -3.42875 2.63735e-15 0 0
M  V30 6 C -3.42875 -0.989796 0 0
M  V30 7 C -4.28594 -1.48469 0 0
M  V30 8 C -5.14313 -0.989796 0 0
M  V30 9 C -5.14313 3.0769e-15 0 0
M  V30 10 C -6.00032 0.494898 0 0
M  V30 11 C -6.85751 4.83513e-15 0 0
M  V30 12 C -6.85751 -0.989796 0 0
M  V30 13 C -6.00032 -1.48469 0 0
M  V30 14 C -6.00032 -2.47449 0 0
M  V30 15 C -6.85751 -2.96939 0 0
M  V30 16 C -7.7147 -2.47449 0 0
M  V30 17 C -7.7147 -1.48469 0 0
M  V30 18 C -8.57188 -0.989796 0 0
M  V30 19 C -9.42907 -1.48469 0 0
M  V30 20 C -9.42907 -2.47449 0 0
M  V30 21 C -8.57188 -2.96939 0 0
M  V30 22 C -9.06678 -3.82658 0 0
M  V30 23 C -8.07699 -3.82658 0 0
M  V30 24 O -10.2863 -2.96939 0 0
M  V30 25 C -11.1434 -2.47449 0 0
M  V30 26 C -12.0006 -2.96939 0 0
M  V30 27 C -12.8578 -2.47449 0 0
M  V30 28 C -12.8578 -1.48469 0 0
M  V30 29 C -12.0006 -0.989796 0 0
M  V30 30 O -11.1434 -1.48469 0 0
M  V30 31 C -12.0006 8.79115e-15 0 0
M  V30 32 O -11.1434 0.494898 0 0
M  V30 33 O -13.715 -0.989796 0 0
M  V30 34 O -13.715 -2.96939 0 0
M  V30 35 C -14.5722 -2.47449 0 0
M  V30 36 C -15.4294 -2.96939 0 0
M  V30 37 C -16.2866 -2.47449 0 0
M  V30 38 C -16.2866 -1.48469 0 0
M  V30 39 C -15.4294 -0.989796 0 0
M  V30 40 O -14.5722 -1.48469 0 0
M  V30 41 C -15.4294 8.79115e-15 0 0
M  V30 42 O -14.5722 0.494898 0 0
M  V30 43 O -17.1438 -0.989796 0 0
M  V30 44 O -17.1438 -2.96939 0 0
M  V30 45 C -18.001 -2.47449 0 0
M  V30 46 C -18.8581 -2.96939 0 0
M  V30 47 C -19.7153 -2.47449 0 0
M  V30 48 C -19.7153 -1.48469 0 0
M  V30 49 C -18.8581 -0.989796 0 0
M  V30 50 O -18.001 -1.48469 0 0
M  V30 51 C -18.8581 7.03292e-15 0 0
M  V30 52 O -18.001 0.494898 0 0
M  V30 53 O -20.5725 -0.989796 0 0
M  V30 54 O -20.5725 -2.96939 0 0
M  V30 55 O -18.8581 -3.95918 0 0
M  V30 56 O -15.4294 -3.95918 0 0
M  V30 57 O -12.0006 -3.95918 0 0
M  V30 58 C -11.1434 -4.45408 0 0
M  V30 59 C -11.1434 -5.44388 0 0
M  V30 60 C -10.2863 -5.93878 0 0
M  V30 61 C -9.42907 -5.44388 0 0
M  V30 62 C -9.42907 -4.45408 0 0
M  V30 63 O -10.2863 -3.95918 0 0
M  V30 64 C -8.57188 -3.95918 0 0
M  V30 65 O -7.7147 -4.45408 0 0
M  V30 66 O -8.57188 -5.93878 0 0
M  V30 67 O -10.2863 -6.92857 0 0
M  V30 68 O -12.0006 -5.93878 0 0
M  V30 69 C -7.7147 -0.494898 0 0
M  V30 70 C -4.28594 -2.47449 0 0
M  V30 71 C -4.28594 0.494898 0 0
M  V30 72 C -4.28594 1.48469 0 0
M  V30 73 C -5.14313 -1.97959 0 0
M  V30 74 C -2.57157 -0.494898 0 0
M  V30 75 O -2.57157 -1.48469 0 0
M  V30 76 O -1.71438 1.64834e-15 0 0
M  V30 77 C -0.857188 -0.494898 0 0
M  V30 78 C -0.857188 -1.48469 0 0
M  V30 79 C -4.39558e-15 -1.97959 0 0
M  V30 80 C 0.857188 -1.48469 0 0
M  V30 81 C 0.857188 -0.494898 0 0
M  V30 82 O 0 -0 0 0
M  V30 83 C 1.71438 -3.40657e-15 0 0
M  V30 84 O 2.57157 -0.494898 0 0
M  V30 85 O 1.71438 -1.97959 0 0
M  V30 86 O -6.59337e-15 -2.96939 0 0
M  V30 87 O -1.71438 -1.97959 0 0
M  V30 88 C -2.5143 2.35837 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 72
M  V30 3 1 2 3
M  V30 4 1 2 88
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 71
M  V30 8 1 5 6
M  V30 9 1 5 74
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 73
M  V30 15 2 9 10
M  V30 16 1 9 71
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 70
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 69
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 24
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 24 25
M  V30 36 1 25 30
M  V30 37 1 25 26
M  V30 38 1 26 27
M  V30 39 1 26 57
M  V30 40 1 27 28
M  V30 41 1 27 34
M  V30 42 1 28 29
M  V30 43 1 28 33
M  V30 44 1 29 30
M  V30 45 1 29 31
M  V30 46 1 31 32
M  V30 47 1 34 35
M  V30 48 1 35 40
M  V30 49 1 35 36
M  V30 50 1 36 37
M  V30 51 1 36 56
M  V30 52 1 37 38
M  V30 53 1 37 44
M  V30 54 1 38 39
M  V30 55 1 38 43
M  V30 56 1 39 40
M  V30 57 1 39 41
M  V30 58 1 41 42
M  V30 59 1 44 45
M  V30 60 1 45 50
M  V30 61 1 45 46
M  V30 62 1 46 47
M  V30 63 1 46 55
M  V30 64 1 47 48
M  V30 65 1 47 54
M  V30 66 1 48 49
M  V30 67 1 48 53
M  V30 68 1 49 50
M  V30 69 1 49 51
M  V30 70 1 51 52
M  V30 71 1 57 58
M  V30 72 1 58 63
M  V30 73 1 58 59
M  V30 74 1 59 60
M  V30 75 1 59 68
M  V30 76 1 60 61
M  V30 77 1 60 67
M  V30 78 1 61 62
M  V30 79 1 61 66
M  V30 80 1 62 63
M  V30 81 1 62 64
M  V30 82 1 64 65
M  V30 83 1 71 72
M  V30 84 2 74 75
M  V30 85 1 74 76
M  V30 86 1 76 77
M  V30 87 1 77 82
M  V30 88 1 77 78
M  V30 89 1 78 79
M  V30 90 1 78 87
M  V30 91 1 79 80
M  V30 92 1 79 86
M  V30 93 1 80 81
M  V30 94 1 80 85
M  V30 95 1 81 82
M  V30 96 1 81 83
M  V30 97 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