CAS号:156764-82-8-凤仙萜四醇苷B - Hosenkoside B-科华智慧

1. 主信息

英文名:	Hosenkoside B
中文名:	凤仙萜四醇苷B
CAS编号:	156764-82-8
化学分子式：	C₄₈H₈₂O₂₀
化学分子量：	979.2 g/mol
SMILES：	CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCC3(CCC4(C(C3O)CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO2
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	10mg	HPLC≥95%	1600	点击购买	-20℃	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

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

4.2 InChl

InChI=1S/C48H82O20/c1-22(19-62-41-37(59)34(56)31(53)25(16-49)64-41)24-8-13-48(21-63-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,20-52)28(44)9-12-47(29,46)5)67-43-39(36(58)33(55)27(18-51)66-43)68-42-38(60)35(57)32(54)26(17-50)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-/m1/s1

4.3 InChlKey

GBXXXUUAOFPGRP-FLOLCGAJSA-N

4.4 Canonical SMILES

CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCC3(CCC4(C(C3O)CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO2

4.5 lsomeric SMILES

C[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3(CC[C@@]4([C@@H]([C@H]3O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO)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)CO2

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 0.85463 -2.46711 0 0
M  V30 2 C 0.85463 -1.48026 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 3.41852 -0.986842 0 0
M  V30 6 C 3.41852 -1.36952e-15 0 0
M  V30 7 C 4.27315 0.493421 0 0
M  V30 8 C 5.12778 -3.01294e-16 0 0
M  V30 9 C 5.12778 -0.986842 0 0
M  V30 10 O 4.27315 -1.48026 0 0
M  V30 11 C 5.98241 -1.48026 0 0
M  V30 12 O 6.83704 -0.986842 0 0
M  V30 13 O 5.98241 0.493421 0 0
M  V30 14 O 4.27315 1.48026 0 0
M  V30 15 O 2.56389 0.493421 0 0
M  V30 16 C 7.34167e-16 -0.986842 0 0
M  V30 17 C -0.85463 -1.48026 0 0
M  V30 18 C -1.70926 -0.986842 0 0
M  V30 19 C -1.70926 -6.29979e-16 0 0
M  V30 20 C -2.56389 -0.493421 0 0
M  V30 21 C -3.41852 -3.83465e-16 0 0
M  V30 22 C -3.41852 0.986842 0 0
M  V30 23 C -2.56389 1.48026 0 0
M  V30 24 C -1.70926 0.986842 0 0
M  V30 25 O -0.85463 1.48026 0 0
M  V30 26 C -2.56389 2.46711 0 0
M  V30 27 C -3.41852 2.96053 0 0
M  V30 28 C -4.27315 2.46711 0 0
M  V30 29 C -4.27315 1.48026 0 0
M  V30 30 C -5.12778 0.986842 0 0
M  V30 31 C -5.98241 1.48026 0 0
M  V30 32 C -5.98241 2.46711 0 0
M  V30 33 C -5.12778 2.96053 0 0
M  V30 34 C -5.12778 3.94737 0 0
M  V30 35 C -5.98241 4.44079 0 0
M  V30 36 C -6.83704 3.94737 0 0
M  V30 37 C -6.83704 2.96053 0 0
M  V30 38 C -7.82388 2.96053 0 0
M  V30 39 C -7.33046 2.1059 0 0
M  V30 40 O -8.31731 2.1059 0 0
M  V30 41 O -7.69167 4.44079 0 0
M  V30 42 C -7.69167 5.42763 0 0
M  V30 43 C -6.83704 5.92105 0 0
M  V30 44 C -6.83704 6.90789 0 0
M  V30 45 C -7.69167 7.40132 0 0
M  V30 46 C -8.5463 6.90789 0 0
M  V30 47 O -8.5463 5.92105 0 0
M  V30 48 C -9.40093 7.40132 0 0
M  V30 49 O -9.40093 8.38816 0 0
M  V30 50 O -7.69167 8.38816 0 0
M  V30 51 O -5.98241 7.40132 0 0
M  V30 52 O -5.98241 5.42763 0 0
M  V30 53 C -5.12778 5.92105 0 0
M  V30 54 C -4.27315 5.42763 0 0
M  V30 55 C -3.41852 5.92105 0 0
M  V30 56 C -3.41852 6.90789 0 0
M  V30 57 C -4.27315 7.40132 0 0
M  V30 58 O -5.12778 6.90789 0 0
M  V30 59 C -4.27315 8.38816 0 0
M  V30 60 O -5.12778 8.88158 0 0
M  V30 61 O -2.56389 7.40132 0 0
M  V30 62 O -2.56389 5.42763 0 0
M  V30 63 O -4.27315 4.44079 0 0
M  V30 64 C -4.27315 3.45395 0 0
M  V30 65 C -4.27315 -0.493421 0 0
M  V30 66 C -4.27315 0.493421 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 16
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 15
M  V30 10 1 7 8
M  V30 11 1 7 14
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 1 9 10
M  V30 15 1 9 11
M  V30 16 1 11 12
M  V30 17 1 16 68
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 19 24
M  V30 22 1 19 20
M  V30 23 1 19 67
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 22 29
M  V30 27 1 22 23
M  V30 28 1 22 66
M  V30 29 1 23 24
M  V30 30 1 23 26
M  V30 31 1 24 25
M  V30 32 1 26 27
M  V30 33 1 27 28
M  V30 34 1 28 33
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 29 65
M  V30 38 1 30 31
M  V30 39 1 31 32
M  V30 40 1 32 37
M  V30 41 1 32 33
M  V30 42 1 33 34
M  V30 43 1 33 64
M  V30 44 1 34 35
M  V30 45 1 35 36
M  V30 46 1 36 37
M  V30 47 1 36 41
M  V30 48 1 37 38
M  V30 49 1 37 39
M  V30 50 1 39 40
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

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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