CAS号:156791-82-1-凤仙萜四醇苷A - Hosenkoside A-科华智慧

1. 主信息

英文名:	Hosenkoside A
中文名:	凤仙萜四醇苷A
CAS编号:	156791-82-1
化学分子式：	C₄₈H₈₂O₂₀
化学分子量：	979.2 g/mol
SMILES：	CC(CO)C1CCC2(CCC3(C(C2O)CCC4C3(CCC5C4(CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO1
来源：	凤仙花
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	563	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

(2R,3R,4S,5S,6R)-2-[[(1R,2S,2'S,4aR,4bR,6aS,7R,8S,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C48H82O20/c1-22(16-49)24-8-13-48(21-62-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,28(44)9-12-47(29,46)5)20-63-41-37(59)34(56)31(53)25(17-50)64-41)67-43-39(36(58)33(55)27(19-52)66-43)68-42-38(60)35(57)32(54)26(18-51)65-42/h22-43,49-61H,6-21H2,1-5H3/t22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+/m0/s1

4.3 InChlKey

JUKFJOYCFLIWIA-MDQYKXRHSA-N

4.4 Canonical SMILES

CC(CO)C1CCC2(CCC3(C(C2O)CCC4C3(CCC5C4(CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO1

4.5 lsomeric SMILES

C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO1

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 2.56389 -0.493421 0 0
M  V30 2 C 1.70926 -1.09561e-15 0 0
M  V30 3 C 1.70926 0.986842 0 0
M  V30 4 O 2.56389 1.48026 0 0
M  V30 5 C 0.85463 -0.493421 0 0
M  V30 6 C 0.85463 -1.48026 0 0
M  V30 7 C 4.38246e-16 -1.97368 0 0
M  V30 8 C -0.85463 -1.48026 0 0
M  V30 9 C -0.85463 -2.46711 0 0
M  V30 10 C -1.70926 -2.96053 0 0
M  V30 11 C -2.56389 -2.46711 0 0
M  V30 12 C -2.56389 -1.48026 0 0
M  V30 13 C -1.70926 -0.986842 0 0
M  V30 14 O -1.70926 1.20518e-15 0 0
M  V30 15 C -3.41852 -0.986842 0 0
M  V30 16 C -4.27315 -1.48026 0 0
M  V30 17 C -4.27315 -2.46711 0 0
M  V30 18 C -3.41852 -2.96053 0 0
M  V30 19 C -3.41852 -3.94737 0 0
M  V30 20 C -4.27315 -4.44079 0 0
M  V30 21 C -5.12778 -3.94737 0 0
M  V30 22 C -5.12778 -2.96053 0 0
M  V30 23 C -5.98241 -2.46711 0 0
M  V30 24 C -6.83704 -2.96053 0 0
M  V30 25 C -6.83704 -3.94737 0 0
M  V30 26 C -5.98241 -4.44079 0 0
M  V30 27 C -6.47583 -5.29542 0 0
M  V30 28 C -5.48899 -5.29542 0 0
M  V30 29 O -4.50215 -5.29542 0 0
M  V30 30 C -4.00873 -6.15005 0 0
M  V30 31 C -4.50215 -7.00468 0 0
M  V30 32 C -4.00873 -7.85931 0 0
M  V30 33 C -3.02189 -7.85931 0 0
M  V30 34 C -2.52846 -7.00468 0 0
M  V30 35 O -3.02189 -6.15005 0 0
M  V30 36 C -1.54162 -7.00468 0 0
M  V30 37 O -1.0482 -7.85931 0 0
M  V30 38 O -2.52846 -8.71394 0 0
M  V30 39 O -4.50215 -8.71394 0 0
M  V30 40 O -5.48899 -7.00468 0 0
M  V30 41 O -7.69167 -4.44079 0 0
M  V30 42 C -8.5463 -3.94737 0 0
M  V30 43 C -9.40093 -4.44079 0 0
M  V30 44 C -10.2556 -3.94737 0 0
M  V30 45 C -10.2556 -2.96053 0 0
M  V30 46 C -9.40093 -2.46711 0 0
M  V30 47 O -8.5463 -2.96053 0 0
M  V30 48 C -9.40093 -1.48026 0 0
M  V30 49 O -8.5463 -0.986842 0 0
M  V30 50 O -11.1102 -2.46711 0 0
M  V30 51 O -11.1102 -4.44079 0 0
M  V30 52 O -9.40093 -5.42763 0 0
M  V30 53 C -10.2556 -5.92105 0 0
M  V30 54 C -10.2556 -6.90789 0 0
M  V30 55 C -11.1102 -7.40132 0 0
M  V30 56 C -11.9648 -6.90789 0 0
M  V30 57 C -11.9648 -5.92105 0 0
M  V30 58 O -11.1102 -5.42763 0 0
M  V30 59 C -12.8195 -5.42763 0 0
M  V30 60 O -12.8195 -4.44079 0 0
M  V30 61 O -12.8195 -7.40132 0 0
M  V30 62 O -11.1102 -8.38816 0 0
M  V30 63 O -9.40093 -7.40132 0 0
M  V30 64 C -5.12778 -1.97368 0 0
M  V30 65 C -1.70926 -3.94737 0 0
M  V30 66 C -2.56389 -3.45395 0 0
M  V30 67 C -0.85463 -0.493421 0 0
M  V30 68 O -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 5
M  V30 4 1 3 4
M  V30 5 1 5 68
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 1 8 9
M  V30 11 1 8 67
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 18
M  V30 15 1 11 12
M  V30 16 1 11 66
M  V30 17 1 12 13
M  V30 18 1 12 15
M  V30 19 1 13 14
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 22
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 18 65
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 26
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 22 64
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 1 25 41
M  V30 36 1 26 27
M  V30 37 1 26 28
M  V30 38 1 28 29
M  V30 39 1 29 30
M  V30 40 1 30 35
M  V30 41 1 30 31
M  V30 42 1 31 32
M  V30 43 1 31 40
M  V30 44 1 32 33
M  V30 45 1 32 39
M  V30 46 1 33 34
M  V30 47 1 33 38
M  V30 48 1 34 35
M  V30 49 1 34 36
M  V30 50 1 36 37
M  V30 51 1 41 42
M  V30 52 1 42 47
M  V30 53 1 42 43
M  V30 54 1 43 44
M  V30 55 1 43 52
M  V30 56 1 44 45
M  V30 57 1 44 51
M  V30 58 1 45 46
M  V30 59 1 45 50
M  V30 60 1 46 47
M  V30 61 1 46 48
M  V30 62 1 48 49
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 75 1 67 68
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