CAS号:26339-90-2-七叶皂苷B - Aescin B-科华智慧

1. 主信息

英文名:	Aescin B
中文名:	七叶皂苷B
CAS编号:	26339-90-2
化学分子式：	C₅₅H₈₆O₂₄
化学分子量：	1131.3 g/mol
SMILES：	CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
来源：	七叶树
结构类型：	三萜类
其它名称或标识：	escin Ib escin-IIb

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%	1280	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,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

4.2 InChl

InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

4.3 InChlKey

AXNVHPCVMSNXNP-OXPBSUTMSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 79 86 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -11.0025 7.32955 0 0
M  V30 2 C -10.1561 6.84091 0 0
M  V30 3 C -9.30977 7.32955 0 0
M  V30 4 C -9.30977 8.30682 0 0
M  V30 5 C -8.46343 6.84091 0 0
M  V30 6 O -7.61709 7.32955 0 0
M  V30 7 O -8.46343 5.86364 0 0
M  V30 8 C -7.61709 5.375 0 0
M  V30 9 C -7.61709 4.39773 0 0
M  V30 10 C -6.77074 3.90909 0 0
M  V30 11 C -5.9244 4.39773 0 0
M  V30 12 C -5.9244 5.375 0 0
M  V30 13 C -6.77074 5.86364 0 0
M  V30 14 C -7.25938 6.70998 0 0
M  V30 15 C -6.28211 6.70998 0 0
M  V30 16 C -5.07806 3.90909 0 0
M  V30 17 C -4.23172 4.39773 0 0
M  V30 18 C -3.38537 3.90909 0 0
M  V30 19 C -3.38537 2.93182 0 0
M  V30 20 C -2.53903 2.44318 0 0
M  V30 21 C -1.69269 2.93182 0 0
M  V30 22 C -0.846343 2.44318 0 0
M  V30 23 C -0.846343 1.46591 0 0
M  V30 24 C -1.69269 0.977273 0 0
M  V30 25 C -2.53903 1.46591 0 0
M  V30 26 C -3.38537 0.977273 0 0
M  V30 27 C -4.23172 1.46591 0 0
M  V30 28 C -4.23172 2.44318 0 0
M  V30 29 C -5.07806 2.93182 0 0
M  V30 30 C -5.9244 2.44318 0 0
M  V30 31 C -6.77074 2.93182 0 0
M  V30 32 O -7.61709 2.44318 0 0
M  V30 33 C -5.07806 0.977273 0 0
M  V30 34 C -5.07806 1.95455 0 0
M  V30 35 C -1.20405 0.13093 0 0
M  V30 36 C -2.18132 0.13093 0 0
M  V30 37 O -3.1586 0.13093 0 0
M  V30 38 O 1.57324e-15 0.977273 0 0
M  V30 39 C 0.846343 1.46591 0 0
M  V30 40 C 1.69269 0.977273 0 0
M  V30 41 C 2.53903 1.46591 0 0
M  V30 42 C 2.53903 2.44318 0 0
M  V30 43 C 1.69269 2.93182 0 0
M  V30 44 O 0.846343 2.44318 0 0
M  V30 45 C 1.69269 3.90909 0 0
M  V30 46 O 0.846343 4.39773 0 0
M  V30 47 O 2.53903 4.39773 0 0
M  V30 48 O 3.38537 2.93182 0 0
M  V30 49 C 4.23172 2.44318 0 0
M  V30 50 C 5.07806 2.93182 0 0
M  V30 51 C 5.9244 2.44318 0 0
M  V30 52 C 5.9244 1.46591 0 0
M  V30 53 C 5.07806 0.977273 0 0
M  V30 54 O 4.23172 1.46591 0 0
M  V30 55 C 5.07806 -1.08499e-14 0 0
M  V30 56 O 5.9244 -0.488636 0 0
M  V30 57 O 6.77074 0.977273 0 0
M  V30 58 O 6.77074 2.93182 0 0
M  V30 59 O 5.07806 3.90909 0 0
M  V30 60 O 3.38537 0.977273 0 0
M  V30 61 O 1.69269 -9.00542e-15 0 0
M  V30 62 C 0.846343 -0.488636 0 0
M  V30 63 C 0.846343 -1.46591 0 0
M  V30 64 C -8.35443e-15 -1.95455 0 0
M  V30 65 C -0.846343 -1.46591 0 0
M  V30 66 C -0.846343 -0.488636 0 0
M  V30 67 O 0 -0 0 0
M  V30 68 C -1.69269 7.26944e-15 0 0
M  V30 69 O -2.53903 -0.488636 0 0
M  V30 70 O -1.69269 -1.95455 0 0
M  V30 71 O -9.54792e-15 -2.93182 0 0
M  V30 72 O 1.69269 -1.95455 0 0
M  V30 73 C -2.53903 3.42045 0 0
M  V30 74 C -8.46343 2.93182 0 0
M  V30 75 O -9.30977 3.42045 0 0
M  V30 76 O -8.46343 3.90909 0 0
M  V30 77 C -9.30977 4.39773 0 0
M  V30 78 O -9.30977 5.375 0 0
M  V30 79 C -10.1561 3.90909 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 13
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 9 76
M  V30 12 1 10 31
M  V30 13 1 10 11
M  V30 14 1 10 74
M  V30 15 1 11 12
M  V30 16 1 11 16
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 15
M  V30 20 1 16 29
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 28
M  V30 25 1 19 20
M  V30 26 1 20 25
M  V30 27 1 20 21
M  V30 28 1 20 73
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 23 38
M  V30 33 1 24 25
M  V30 34 1 24 35
M  V30 35 1 24 36
M  V30 36 1 25 26
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 28 29
M  V30 40 1 28 34
M  V30 41 1 29 30
M  V30 42 1 29 33
M  V30 43 1 30 31
M  V30 44 1 31 32
M  V30 45 1 36 37
M  V30 46 1 38 39
M  V30 47 1 39 44
M  V30 48 1 39 40
M  V30 49 1 40 41
M  V30 50 1 40 61
M  V30 51 1 41 42
M  V30 52 1 41 60
M  V30 53 1 42 43
M  V30 54 1 42 48
M  V30 55 1 43 44
M  V30 56 1 43 45
M  V30 57 2 45 46
M  V30 58 1 45 47
M  V30 59 1 48 49
M  V30 60 1 49 54
M  V30 61 1 49 50
M  V30 62 1 50 51
M  V30 63 1 50 59
M  V30 64 1 51 52
M  V30 65 1 51 58
M  V30 66 1 52 53
M  V30 67 1 52 57
M  V30 68 1 53 54
M  V30 69 1 53 55
M  V30 70 1 55 56
M  V30 71 1 61 62
M  V30 72 1 62 67
M  V30 73 1 62 63
M  V30 74 1 63 64
M  V30 75 1 63 72
M  V30 76 1 64 65
M  V30 77 1 64 71
M  V30 78 1 65 66
M  V30 79 1 65 70
M  V30 80 1 66 67
M  V30 81 1 66 68
M  V30 82 1 68 69
M  V30 83 1 74 75
M  V30 84 1 76 77
M  V30 85 2 77 78
M  V30 86 1 77 79
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)

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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