CAS号:33289-85-9-川续断皂苷乙 - Dipsacoside B-科华智慧

1. 主信息

英文名:	Dipsacoside B
中文名:	川续断皂苷乙
CAS编号:	33289-85-9
化学分子式：	C₅₃H₈₆O₂₂
化学分子量：	1075.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O
来源：	忍冬灰毡毛忍冬朝鲜白头翁缘毛紫菀
结构类型：	三萜类
其它名称或标识：	3-O-alpha-L-rhamnopyranosyl (1-->2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-glucopyranosyl (1-->6)-beta-D-glucopyranosyl ester dipsacoside B

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≥98%	360	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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1

4.3 InChlKey

GFPLPBCJRRNZHM-ICUGHKHQSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)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]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 83 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.55716 0.988095 0 0
M  V30 2 C -9.41287 0.494048 0 0
M  V30 3 C -9.41287 -0.494048 0 0
M  V30 4 C -10.2686 -0.988095 0 0
M  V30 5 C -11.1243 -0.494048 0 0
M  V30 6 C -11.1243 0.494048 0 0
M  V30 7 O -10.2686 0.988095 0 0
M  V30 8 O -11.98 0.988095 0 0
M  V30 9 C -11.98 1.97619 0 0
M  V30 10 C -12.8357 2.47024 0 0
M  V30 11 C -12.8357 3.45833 0 0
M  V30 12 C -11.98 3.95238 0 0
M  V30 13 O -11.1243 3.45833 0 0
M  V30 14 C -11.1243 2.47024 0 0
M  V30 15 O -10.2686 1.97619 0 0
M  V30 16 C -9.41287 2.47024 0 0
M  V30 17 C -9.41287 3.45833 0 0
M  V30 18 C -8.55716 3.95238 0 0
M  V30 19 C -7.70144 3.45833 0 0
M  V30 20 C -7.70144 2.47024 0 0
M  V30 21 C -8.55716 1.97619 0 0
M  V30 22 C -9.0512 1.12047 0 0
M  V30 23 C -8.06311 1.12047 0 0
M  V30 24 O -7.07501 1.12047 0 0
M  V30 25 C -6.84572 1.97619 0 0
M  V30 26 C -5.99001 2.47024 0 0
M  V30 27 C -5.99001 3.45833 0 0
M  V30 28 C -6.84572 3.95238 0 0
M  V30 29 C -6.84572 4.94048 0 0
M  V30 30 C -5.99001 5.43452 0 0
M  V30 31 C -5.13429 4.94048 0 0
M  V30 32 C -5.13429 3.95238 0 0
M  V30 33 C -4.27858 3.45833 0 0
M  V30 34 C -3.42286 3.95238 0 0
M  V30 35 C -3.42286 4.94048 0 0
M  V30 36 C -4.27858 5.43452 0 0
M  V30 37 C -4.27858 6.42262 0 0
M  V30 38 C -3.42286 6.91667 0 0
M  V30 39 C -2.56715 6.42262 0 0
M  V30 40 C -2.56715 5.43452 0 0
M  V30 41 C -2.92881 7.77238 0 0
M  V30 42 C -3.91691 7.77238 0 0
M  V30 43 C -2.56715 4.44643 0 0
M  V30 44 O -2.56715 3.45833 0 0
M  V30 45 O -1.71143 4.94048 0 0
M  V30 46 C -0.855716 4.44643 0 0
M  V30 47 C -1.31641e-14 4.94048 0 0
M  V30 48 C 0.855716 4.44643 0 0
M  V30 49 C 0.855716 3.45833 0 0
M  V30 50 C -9.21485e-15 2.96429 0 0
M  V30 51 O -0.855716 3.45833 0 0
M  V30 52 C -5.59473e-15 1.97619 0 0
M  V30 53 O 0.855716 1.48214 0 0
M  V30 54 C 0.855716 0.494048 0 0
M  V30 55 C 1.71143 6.03353e-15 0 0
M  V30 56 C 1.71143 -0.988095 0 0
M  V30 57 C 0.855716 -1.48214 0 0
M  V30 58 C 3.67497e-15 -0.988095 0 0
M  V30 59 O 0 -0 0 0
M  V30 60 C -0.855716 -1.48214 0 0
M  V30 61 O -0.855716 -2.47024 0 0
M  V30 62 O 0.855716 -2.47024 0 0
M  V30 63 O 2.56715 -1.48214 0 0
M  V30 64 O 2.56715 0.494048 0 0
M  V30 65 O 1.71143 2.96429 0 0
M  V30 66 O 1.71143 4.94048 0 0
M  V30 67 O -1.53581e-14 5.92857 0 0
M  V30 68 C -5.13429 1.97619 0 0
M  V30 69 C -5.13429 2.96429 0 0
M  V30 70 C -7.70144 4.44643 0 0
M  V30 71 O -13.6914 3.95238 0 0
M  V30 72 O -13.6914 1.97619 0 0
M  V30 73 O -11.98 -0.988095 0 0
M  V30 74 O -10.2686 -1.97619 0 0
M  V30 75 O -8.55716 -0.988095 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 75
M  V30 6 1 4 5
M  V30 7 1 4 74
M  V30 8 1 5 6
M  V30 9 1 5 73
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 72
M  V30 17 1 11 12
M  V30 18 1 11 71
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 21
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 28
M  V30 28 1 19 20
M  V30 29 1 19 70
M  V30 30 1 20 21
M  V30 31 1 20 25
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 1 25 26
M  V30 36 1 26 27
M  V30 37 1 27 32
M  V30 38 1 27 28
M  V30 39 1 27 69
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 2 30 31
M  V30 43 1 31 36
M  V30 44 1 31 32
M  V30 45 1 32 33
M  V30 46 1 32 68
M  V30 47 1 33 34
M  V30 48 1 34 35
M  V30 49 1 35 40
M  V30 50 1 35 36
M  V30 51 1 35 43
M  V30 52 1 36 37
M  V30 53 1 37 38
M  V30 54 1 38 39
M  V30 55 1 38 41
M  V30 56 1 38 42
M  V30 57 1 39 40
M  V30 58 2 43 44
M  V30 59 1 43 45
M  V30 60 1 45 46
M  V30 61 1 46 51
M  V30 62 1 46 47
M  V30 63 1 47 48
M  V30 64 1 47 67
M  V30 65 1 48 49
M  V30 66 1 48 66
M  V30 67 1 49 50
M  V30 68 1 49 65
M  V30 69 1 50 51
M  V30 70 1 50 52
M  V30 71 1 52 53
M  V30 72 1 53 54
M  V30 73 1 54 59
M  V30 74 1 54 55
M  V30 75 1 55 56
M  V30 76 1 55 64
M  V30 77 1 56 57
M  V30 78 1 56 63
M  V30 79 1 57 58
M  V30 80 1 57 62
M  V30 81 1 58 59
M  V30 82 1 58 60
M  V30 83 1 60 61
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