CAS号:160896-46-8-凤仙萜四醇苷G - Hosenkoside G-科华智慧

1. 主信息

英文名:	Hosenkoside G
中文名:	凤仙萜四醇苷G
CAS编号:	160896-46-8
化学分子式：	C₄₇H₈₀O₁₉
化学分子量：	949.1 g/mol
SMILES：	CC(=CCCC1(CCC2(C(C1O)CCC3C2(CCC4C3(CCC(C4(C)COC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)CO)CO
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≥99%	1440	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-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C47H80O19/c1-23(17-48)7-6-12-47(21-51)16-15-45(4)24(39(47)60)8-9-29-43(2)13-11-30(65-42-38(35(57)33(55)27(19-50)64-42)66-40-36(58)31(53)25(52)20-61-40)44(3,28(43)10-14-46(29,45)5)22-62-41-37(59)34(56)32(54)26(18-49)63-41/h7,24-42,48-60H,6,8-22H2,1-5H3/b23-7-/t24-,25-,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43+,44+,45-,46-,47-/m1/s1

4.3 InChlKey

AJUACYVEKRAXEB-QXJSNOIISA-N

4.4 Canonical SMILES

CC(=CCCC1(CCC2(C(C1O)CCC3C2(CCC4C3(CCC(C4(C)COC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)C)CO)CO

4.5 lsomeric SMILES

C/C(=C/CC[C@@]1(CC[C@@]2([C@@H]([C@H]1O)CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)C)CO)/CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 72 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -12.9212 -7.31383 0 0
M  V30 2 C -12.6659 -6.36114 0 0
M  V30 3 C -11.7132 -6.10587 0 0
M  V30 4 C -11.4579 -5.15317 0 0
M  V30 5 C -10.5052 -4.8979 0 0
M  V30 6 C -10.2499 -3.94521 0 0
M  V30 7 C -10.2499 -2.9589 0 0
M  V30 8 C -9.39578 -2.46575 0 0
M  V30 9 C -8.54162 -2.9589 0 0
M  V30 10 C -8.54162 -3.94521 0 0
M  V30 11 C -9.39578 -4.43836 0 0
M  V30 12 O -9.39578 -5.42466 0 0
M  V30 13 C -7.68746 -4.43836 0 0
M  V30 14 C -6.8333 -3.94521 0 0
M  V30 15 C -6.8333 -2.9589 0 0
M  V30 16 C -7.68746 -2.46575 0 0
M  V30 17 C -7.68746 -1.47945 0 0
M  V30 18 C -6.8333 -0.986301 0 0
M  V30 19 C -5.97913 -1.47945 0 0
M  V30 20 C -5.97913 -2.46575 0 0
M  V30 21 C -5.12497 -2.9589 0 0
M  V30 22 C -4.27081 -2.46575 0 0
M  V30 23 C -4.27081 -1.47945 0 0
M  V30 24 C -5.12497 -0.986301 0 0
M  V30 25 C -4.63182 -0.132139 0 0
M  V30 26 C -5.61812 -0.132139 0 0
M  V30 27 O -6.60442 -0.132139 0 0
M  V30 28 C -7.09757 0.722023 0 0
M  V30 29 C -8.08388 0.722023 0 0
M  V30 30 C -8.57703 1.57618 0 0
M  V30 31 C -8.08388 2.43035 0 0
M  V30 32 C -7.09757 2.43035 0 0
M  V30 33 O -6.60442 1.57618 0 0
M  V30 34 C -6.60442 3.28451 0 0
M  V30 35 O -7.09757 4.13867 0 0
M  V30 36 O -8.57703 3.28451 0 0
M  V30 37 O -9.56333 1.57618 0 0
M  V30 38 O -8.57703 -0.132139 0 0
M  V30 39 O -3.41665 -0.986301 0 0
M  V30 40 C -2.56249 -1.47945 0 0
M  V30 41 C -1.70832 -0.986301 0 0
M  V30 42 C -0.854162 -1.47945 0 0
M  V30 43 C -0.854162 -2.46575 0 0
M  V30 44 C -1.70832 -2.9589 0 0
M  V30 45 O -2.56249 -2.46575 0 0
M  V30 46 C -1.70832 -3.94521 0 0
M  V30 47 O -0.854162 -4.43836 0 0
M  V30 48 O -3.94205e-15 -2.9589 0 0
M  V30 49 O -4.92757e-16 -0.986301 0 0
M  V30 50 O -1.70832 1.47827e-15 0 0
M  V30 51 C -0.854162 0.493151 0 0
M  V30 52 C -0.854162 1.47945 0 0
M  V30 53 C 3.50405e-15 1.9726 0 0
M  V30 54 C 0.854162 1.47945 0 0
M  V30 55 C 0.854162 0.493151 0 0
M  V30 56 O 0 0 0 0
M  V30 57 O 1.70832 1.9726 0 0
M  V30 58 O 3.94205e-15 2.9589 0 0
M  V30 59 O -1.70832 1.9726 0 0
M  V30 60 C -5.97913 -3.45205 0 0
M  V30 61 C -9.39578 -1.47945 0 0
M  V30 62 C -8.54162 -1.9726 0 0
M  V30 63 C -11.0324 -3.34478 0 0
M  V30 64 O -10.9037 -2.36692 0 0
M  V30 65 C -13.3633 -5.66372 0 0
M  V30 66 O -14.316 -5.91899 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 2 65
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 1 6 7
M  V30 9 1 6 63
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 16
M  V30 13 1 9 10
M  V30 14 1 9 62
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 1 11 12
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 20
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 61
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 24
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 20 60
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 23 39
M  V30 34 1 24 25
M  V30 35 1 24 26
M  V30 36 1 26 27
M  V30 37 1 27 28
M  V30 38 1 28 33
M  V30 39 1 28 29
M  V30 40 1 29 30
M  V30 41 1 29 38
M  V30 42 1 30 31
M  V30 43 1 30 37
M  V30 44 1 31 32
M  V30 45 1 31 36
M  V30 46 1 32 33
M  V30 47 1 32 34
M  V30 48 1 34 35
M  V30 49 1 39 40
M  V30 50 1 40 45
M  V30 51 1 40 41
M  V30 52 1 41 42
M  V30 53 1 41 50
M  V30 54 1 42 43
M  V30 55 1 42 49
M  V30 56 1 43 44
M  V30 57 1 43 48
M  V30 58 1 44 45
M  V30 59 1 44 46
M  V30 60 1 46 47
M  V30 61 1 50 51
M  V30 62 1 51 56
M  V30 63 1 51 52
M  V30 64 1 52 53
M  V30 65 1 52 59
M  V30 66 1 53 54
M  V30 67 1 53 58
M  V30 68 1 54 55
M  V30 69 1 54 57
M  V30 70 1 55 56
M  V30 71 1 63 64
M  V30 72 1 65 66
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