CAS号:34540-22-2-羟基积雪草苷 - [(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] (1S,2R,4aS,6aR,6aR,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate-科华智慧

1. 主信息

英文名:	[(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] (1S,2R,4aS,6aR,6aR,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
中文名:	羟基积雪草苷
CAS编号:	34540-22-2
化学分子式：	C₄₈H₇₈O₂₀
化学分子量：	975.1 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
来源：	积雪草
结构类型：	三萜类
其它名称或标识：	asiaticoside A madecassoside

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%	150	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

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] (1S,2R,4aS,6aR,6aR,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

4.2 InChl

InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1

4.3 InChlKey

BNMGUJRJUUDLHW-CIZDPPTDSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)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 68 75 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.69167 -1.48026 0 0
M  V30 2 C -7.69167 -2.46711 0 0
M  V30 3 C -6.83704 -2.96053 0 0
M  V30 4 C -6.83704 -3.94737 0 0
M  V30 5 C -7.69167 -4.44079 0 0
M  V30 6 C -7.69167 -5.42763 0 0
M  V30 7 C -8.5463 -5.92105 0 0
M  V30 8 C -9.40093 -5.42763 0 0
M  V30 9 C -9.40093 -4.44079 0 0
M  V30 10 C -10.2556 -3.94737 0 0
M  V30 11 C -11.1102 -4.44079 0 0
M  V30 12 C -11.1102 -5.42763 0 0
M  V30 13 C -10.2556 -5.92105 0 0
M  V30 14 C -10.2556 -6.90789 0 0
M  V30 15 C -11.1102 -7.40132 0 0
M  V30 16 C -11.9648 -6.90789 0 0
M  V30 17 C -11.9648 -5.92105 0 0
M  V30 18 C -12.8195 -5.42763 0 0
M  V30 19 C -13.6741 -5.92105 0 0
M  V30 20 C -13.6741 -6.90789 0 0
M  V30 21 C -12.8195 -7.40132 0 0
M  V30 22 C -13.3129 -8.25595 0 0
M  V30 23 C -12.326 -8.25595 0 0
M  V30 24 O -12.8195 -9.11058 0 0
M  V30 25 O -14.5287 -7.40132 0 0
M  V30 26 O -14.5287 -5.42763 0 0
M  V30 27 C -11.9648 -4.93421 0 0
M  V30 28 O -11.1102 -8.38816 0 0
M  V30 29 C -8.5463 -6.90789 0 0
M  V30 30 C -8.5463 -3.94737 0 0
M  V30 31 C -8.5463 -2.96053 0 0
M  V30 32 C -9.40093 -2.46711 0 0
M  V30 33 C -9.40093 -6.41447 0 0
M  V30 34 C -6.83704 -4.93421 0 0
M  V30 35 O -6.83704 -5.92105 0 0
M  V30 36 O -5.98241 -4.44079 0 0
M  V30 37 C -5.12778 -4.93421 0 0
M  V30 38 C -5.12778 -5.92105 0 0
M  V30 39 C -4.27315 -6.41447 0 0
M  V30 40 C -3.41852 -5.92105 0 0
M  V30 41 C -3.41852 -4.93421 0 0
M  V30 42 O -4.27315 -4.44079 0 0
M  V30 43 C -2.56389 -4.44079 0 0
M  V30 44 O -2.56389 -3.45395 0 0
M  V30 45 C -1.70926 -2.96053 0 0
M  V30 46 C -0.85463 -3.45395 0 0
M  V30 47 C -3.41579e-15 -2.96053 0 0
M  V30 48 C -1.4007e-15 -1.97368 0 0
M  V30 49 C -0.85463 -1.48026 0 0
M  V30 50 O -1.70926 -1.97368 0 0
M  V30 51 C -0.85463 -0.493421 0 0
M  V30 52 O -1.70926 1.09561e-15 0 0
M  V30 53 O 0.85463 -1.48026 0 0
M  V30 54 C 0.85463 -0.493421 0 0
M  V30 55 C 1.70926 -4.60158e-15 0 0
M  V30 56 C 1.70926 0.986842 0 0
M  V30 57 C 0.85463 1.48026 0 0
M  V30 58 C 2.89158e-15 0.986842 0 0
M  V30 59 O 0 -0 0 0
M  V30 60 C -0.85463 1.48026 0 0
M  V30 61 O 0.85463 2.46711 0 0
M  V30 62 O 2.56389 1.48026 0 0
M  V30 63 O 2.56389 -0.493421 0 0
M  V30 64 O 0.85463 -3.45395 0 0
M  V30 65 O -0.85463 -4.44079 0 0
M  V30 66 O -2.56389 -6.41447 0 0
M  V30 67 O -4.27315 -7.40132 0 0
M  V30 68 O -5.98241 -6.41447 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 30
M  V30 7 1 5 6
M  V30 8 1 5 34
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 33
M  V30 14 2 9 10
M  V30 15 1 9 30
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 29
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 15 28
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 27
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 26
M  V30 32 1 20 21
M  V30 33 1 20 25
M  V30 34 1 21 22
M  V30 35 1 21 23
M  V30 36 1 23 24
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 2 34 35
M  V30 40 1 34 36
M  V30 41 1 36 37
M  V30 42 1 37 42
M  V30 43 1 37 38
M  V30 44 1 38 39
M  V30 45 1 38 68
M  V30 46 1 39 40
M  V30 47 1 39 67
M  V30 48 1 40 41
M  V30 49 1 40 66
M  V30 50 1 41 42
M  V30 51 1 41 43
M  V30 52 1 43 44
M  V30 53 1 44 45
M  V30 54 1 45 50
M  V30 55 1 45 46
M  V30 56 1 46 47
M  V30 57 1 46 65
M  V30 58 1 47 48
M  V30 59 1 47 64
M  V30 60 1 48 49
M  V30 61 1 48 53
M  V30 62 1 49 50
M  V30 63 1 49 51
M  V30 64 1 51 52
M  V30 65 1 53 54
M  V30 66 1 54 59
M  V30 67 1 54 55
M  V30 68 1 55 56
M  V30 69 1 55 63
M  V30 70 1 56 57
M  V30 71 1 56 62
M  V30 72 1 57 58
M  V30 73 1 57 61
M  V30 74 1 58 59
M  V30 75 1 58 60
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型