CAS号:1623405-28-6-青葙苷H - (2S,3S,4S,5R,6R)-6-[[(2R,3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid-科华智慧

1. 主信息

英文名:	(2S,3S,4S,5R,6R)-6-[[(2R,3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
中文名:	青葙苷H
CAS编号:	1623405-28-6
化学分子式：	C₄₇H₇₂O₂₀
化学分子量：	957.1 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
来源：	-
结构类型：	三萜类
其它名称或标识：	3-O-beta-D-xylopyranosyl-(1-3)-beta-D-glucuronopyranosyl-polygalagenin 28-O-beta-D-glucopyranosyl ester celosin H

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	5mg	HPLC≥90%	960	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,3S,4S,5R,6R)-6-[[(2R,3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C47H72O20/c1-42(2)11-13-47(41(61)67-39-31(56)29(54)28(53)24(17-48)63-39)14-12-45(5)20(21(47)15-42)7-8-26-43(3)16-22(50)36(44(4,19-49)25(43)9-10-46(26,45)6)66-40-33(58)34(32(57)35(65-40)37(59)60)64-38-30(55)27(52)23(51)18-62-38/h7,19,21-36,38-40,48,50-58H,8-18H2,1-6H3,(H,59,60)/t21-,22+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36+,38-,39-,40-,43-,44+,45+,46+,47-/m0/s1

4.3 InChlKey

DGLQIOJLFVRFMT-KMKJCONPSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(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)O)O)O)C)(C[C@H]([C@H]([C@]3(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 74 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.11559 -2.67101 0 0
M  V30 2 C 3.41791 -1.97333 0 0
M  V30 3 C 2.56344 -1.48 0 0
M  V30 4 C 2.56344 -0.493333 0 0
M  V30 5 C 3.41791 -7.01069e-15 0 0
M  V30 6 C 3.41791 0.986667 0 0
M  V30 7 C 4.27239 1.48 0 0
M  V30 8 C 5.12687 0.986667 0 0
M  V30 9 C 5.12687 -1.0516e-14 0 0
M  V30 10 C 5.98135 -0.493333 0 0
M  V30 11 C 6.83583 -1.35832e-14 0 0
M  V30 12 C 6.83583 0.986667 0 0
M  V30 13 C 5.98135 1.48 0 0
M  V30 14 C 5.98135 2.46667 0 0
M  V30 15 C 6.83583 2.96 0 0
M  V30 16 C 7.69031 2.46667 0 0
M  V30 17 C 7.69031 1.48 0 0
M  V30 18 C 8.54478 0.986667 0 0
M  V30 19 C 9.39926 1.48 0 0
M  V30 20 C 9.39926 2.46667 0 0
M  V30 21 C 8.54478 2.96 0 0
M  V30 22 C 9.03812 3.81448 0 0
M  V30 23 C 8.05145 3.81448 0 0
M  V30 24 O 8.54478 4.66896 0 0
M  V30 25 O 10.2537 2.96 0 0
M  V30 26 C 11.1082 2.46667 0 0
M  V30 27 C 11.9627 2.96 0 0
M  V30 28 C 12.8172 2.46667 0 0
M  V30 29 C 12.8172 1.48 0 0
M  V30 30 C 11.9627 0.986667 0 0
M  V30 31 O 11.1082 1.48 0 0
M  V30 32 C 11.9627 -2.45374e-14 0 0
M  V30 33 O 11.1082 -0.493333 0 0
M  V30 34 O 12.8172 -0.493333 0 0
M  V30 35 O 13.6717 0.986667 0 0
M  V30 36 O 13.6717 2.96 0 0
M  V30 37 C 14.5261 2.46667 0 0
M  V30 38 C 15.3806 2.96 0 0
M  V30 39 C 16.2351 2.46667 0 0
M  V30 40 C 16.2351 1.48 0 0
M  V30 41 C 15.3806 0.986667 0 0
M  V30 42 O 14.5261 1.48 0 0
M  V30 43 O 17.0896 0.986667 0 0
M  V30 44 O 17.0896 2.96 0 0
M  V30 45 O 15.3806 3.94667 0 0
M  V30 46 O 11.9627 3.94667 0 0
M  V30 47 O 10.2537 0.986667 0 0
M  V30 48 C 7.69031 0.493333 0 0
M  V30 49 C 4.27239 2.46667 0 0
M  V30 50 C 4.27239 -0.493333 0 0
M  V30 51 C 4.27239 -1.48 0 0
M  V30 52 C 5.12687 1.97333 0 0
M  V30 53 C 2.56344 0.493333 0 0
M  V30 54 O 2.56344 1.48 0 0
M  V30 55 O 1.70896 -3.17672e-15 0 0
M  V30 56 C 0.854478 0.493333 0 0
M  V30 57 C 0.854478 1.48 0 0
M  V30 58 C 6.68206e-15 1.97333 0 0
M  V30 59 C -0.854478 1.48 0 0
M  V30 60 C -0.854478 0.493333 0 0
M  V30 61 O -0 -0 0 0
M  V30 62 C -1.70896 5.91527e-15 0 0
M  V30 63 O -2.56344 0.493333 0 0
M  V30 64 O -1.70896 1.97333 0 0
M  V30 65 O 1.02969e-14 2.96 0 0
M  V30 66 O 1.70896 1.97333 0 0
M  V30 67 C 2.50635 -2.35091 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 51
M  V30 3 1 2 3
M  V30 4 1 2 67
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 50
M  V30 8 1 5 6
M  V30 9 1 5 53
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 52
M  V30 15 2 9 10
M  V30 16 1 9 50
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 49
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 48
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 47
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 2 23 24
M  V30 37 1 25 26
M  V30 38 1 26 31
M  V30 39 1 26 27
M  V30 40 1 27 28
M  V30 41 1 27 46
M  V30 42 1 28 29
M  V30 43 1 28 36
M  V30 44 1 29 30
M  V30 45 1 29 35
M  V30 46 1 30 31
M  V30 47 1 30 32
M  V30 48 2 32 33
M  V30 49 1 32 34
M  V30 50 1 36 37
M  V30 51 1 37 42
M  V30 52 1 37 38
M  V30 53 1 38 39
M  V30 54 1 38 45
M  V30 55 1 39 40
M  V30 56 1 39 44
M  V30 57 1 40 41
M  V30 58 1 40 43
M  V30 59 1 41 42
M  V30 60 1 50 51
M  V30 61 2 53 54
M  V30 62 1 53 55
M  V30 63 1 55 56
M  V30 64 1 56 61
M  V30 65 1 56 57
M  V30 66 1 57 58
M  V30 67 1 57 66
M  V30 68 1 58 59
M  V30 69 1 58 65
M  V30 70 1 59 60
M  V30 71 1 59 64
M  V30 72 1 60 61
M  V30 73 1 60 62
M  V30 74 1 62 63
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