CAS号:39524-08-8-川续断皂苷VI - Asperosaponin VI-科华智慧

1. 主信息

英文名:	Asperosaponin VI
中文名:	川续断皂苷VI
CAS编号:	39524-08-8
化学分子式：	C₄₇H₇₆O₁₈
化学分子量：	929.1 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
来源：	川续断灰毡毛忍冬
结构类型：	三萜类
其它名称或标识：	3-O-glucopyranosyl-1-2-arabinopyranosyl-3-norolean-12,20(29)-dien-28-oic acid-28-O-rhamnopyranosyl-1-4-glucopyranosyl-1-6-glucopyranosyl ester akebia saponin D asperosaponin VI

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%	240	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1600	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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1

4.3 InChlKey

CCRXMHCQWYVXTE-HMRSNRLKSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)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)O)O)O)O)O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 72 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.53072 1.68372 0 0
M  V30 2 C -6.8333 0.986301 0 0
M  V30 3 C -5.97913 0.493151 0 0
M  V30 4 C -5.97913 -0.493151 0 0
M  V30 5 C -6.8333 -0.986301 0 0
M  V30 6 C -6.8333 -1.9726 0 0
M  V30 7 C -7.68746 -2.46575 0 0
M  V30 8 C -8.54162 -1.9726 0 0
M  V30 9 C -8.54162 -0.986301 0 0
M  V30 10 C -9.39578 -0.493151 0 0
M  V30 11 C -10.2499 -0.986301 0 0
M  V30 12 C -10.2499 -1.9726 0 0
M  V30 13 C -9.39578 -2.46575 0 0
M  V30 14 C -9.39578 -3.45205 0 0
M  V30 15 C -10.2499 -3.94521 0 0
M  V30 16 C -11.1041 -3.45205 0 0
M  V30 17 C -11.1041 -2.46575 0 0
M  V30 18 C -11.9583 -1.9726 0 0
M  V30 19 C -12.8124 -2.46575 0 0
M  V30 20 C -12.8124 -3.45205 0 0
M  V30 21 C -11.9583 -3.94521 0 0
M  V30 22 C -12.4514 -4.79937 0 0
M  V30 23 C -11.4651 -4.79937 0 0
M  V30 24 O -11.9583 -5.65353 0 0
M  V30 25 O -13.6666 -3.94521 0 0
M  V30 26 C -13.6666 -4.93151 0 0
M  V30 27 C -12.8124 -5.42466 0 0
M  V30 28 C -12.8124 -6.41096 0 0
M  V30 29 C -13.6666 -6.90411 0 0
M  V30 30 C -14.5208 -6.41096 0 0
M  V30 31 O -14.5208 -5.42466 0 0
M  V30 32 O -13.6666 -7.89041 0 0
M  V30 33 O -11.9583 -6.90411 0 0
M  V30 34 O -11.9583 -4.93151 0 0
M  V30 35 C -11.1041 -1.47945 0 0
M  V30 36 C -7.68746 -3.45205 0 0
M  V30 37 C -7.68746 -0.493151 0 0
M  V30 38 C -7.68746 0.493151 0 0
M  V30 39 C -8.54162 -2.9589 0 0
M  V30 40 C -5.97913 -1.47945 0 0
M  V30 41 O -5.97913 -2.46575 0 0
M  V30 42 O -5.12497 -0.986301 0 0
M  V30 43 C -4.27081 -1.47945 0 0
M  V30 44 C -4.27081 -2.46575 0 0
M  V30 45 C -3.41665 -2.9589 0 0
M  V30 46 C -2.56249 -2.46575 0 0
M  V30 47 C -2.56249 -1.47945 0 0
M  V30 48 O -3.41665 -0.986301 0 0
M  V30 49 C -1.70832 -0.986301 0 0
M  V30 50 O -0.854162 -1.47945 0 0
M  V30 51 C -3.28504e-15 -0.986301 0 0
M  V30 52 C 0.854162 -1.47945 0 0
M  V30 53 C 1.70832 -0.986301 0 0
M  V30 54 C 1.70832 -5.80358e-15 0 0
M  V30 55 C 0.854162 0.493151 0 0
M  V30 56 O 0 -0 0 0
M  V30 57 C 0.854162 1.47945 0 0
M  V30 58 O 1.70832 1.9726 0 0
M  V30 59 O 2.56249 0.493151 0 0
M  V30 60 O 2.56249 -1.47945 0 0
M  V30 61 O 0.854162 -2.46575 0 0
M  V30 62 O -1.70832 -2.9589 0 0
M  V30 63 O -3.41665 -3.94521 0 0
M  V30 64 O -5.12497 -2.9589 0 0
M  V30 65 C -5.92207 1.36374 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 38
M  V30 3 1 2 3
M  V30 4 1 2 65
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 37
M  V30 8 1 5 6
M  V30 9 1 5 40
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 39
M  V30 15 2 9 10
M  V30 16 1 9 37
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 36
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 35
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 23 24
M  V30 36 1 25 26
M  V30 37 1 26 31
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 1 27 34
M  V30 41 1 28 29
M  V30 42 1 28 33
M  V30 43 1 29 30
M  V30 44 1 29 32
M  V30 45 1 30 31
M  V30 46 1 37 38
M  V30 47 2 40 41
M  V30 48 1 40 42
M  V30 49 1 42 43
M  V30 50 1 43 48
M  V30 51 1 43 44
M  V30 52 1 44 45
M  V30 53 1 44 64
M  V30 54 1 45 46
M  V30 55 1 45 63
M  V30 56 1 46 47
M  V30 57 1 46 62
M  V30 58 1 47 48
M  V30 59 1 47 49
M  V30 60 1 49 50
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 61
M  V30 66 1 53 54
M  V30 67 1 53 60
M  V30 68 1 54 55
M  V30 69 1 54 59
M  V30 70 1 55 56
M  V30 71 1 55 57
M  V30 72 1 57 58
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