CAS号:66656-92-6-商陆皂苷辛 - Esculentoside H-科华智慧

1. 主信息

英文名:	Esculentoside H
中文名:	商陆皂苷辛
CAS编号:	66656-92-6
化学分子式：	C₄₈H₇₆O₂₁
化学分子量：	989.1 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
来源：	商陆
结构类型：	三萜类
其它名称或标识：	3-O-(beta-D-glucopyranosyl-(1-4)-beta-D-xylopyranosyl)-28-O-beta-D-glucopyranosylphytolaccagenin esculentoside 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	20mg	HPLC≥98%	480	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

2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

4.2 InChl

InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1

4.3 InChlKey

UQCUBQIHIKJPHI-PMUXBYKWSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC

4.5 lsomeric SMILES

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 76 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.11704 -2.67195 0 0
M  V30 2 C 3.41911 -1.97403 0 0
M  V30 3 C 2.56433 -1.48052 0 0
M  V30 4 C 2.56433 -0.493506 0 0
M  V30 5 C 3.41911 4.38322e-15 0 0
M  V30 6 C 3.41911 0.987013 0 0
M  V30 7 C 4.27389 1.48052 0 0
M  V30 8 C 5.12867 0.987013 0 0
M  V30 9 C 5.12867 6.57483e-15 0 0
M  V30 10 C 5.98345 -0.493506 0 0
M  V30 11 C 6.83823 7.88979e-15 0 0
M  V30 12 C 6.83823 0.987013 0 0
M  V30 13 C 5.98345 1.48052 0 0
M  V30 14 C 5.98345 2.46753 0 0
M  V30 15 C 6.83823 2.96104 0 0
M  V30 16 C 7.693 2.46753 0 0
M  V30 17 C 7.693 1.48052 0 0
M  V30 18 C 8.54778 0.987013 0 0
M  V30 19 C 9.40256 1.48052 0 0
M  V30 20 C 9.40256 2.46753 0 0
M  V30 21 C 8.54778 2.96104 0 0
M  V30 22 C 9.04129 3.81582 0 0
M  V30 23 C 8.05428 3.81582 0 0
M  V30 24 O 8.54778 4.6706 0 0
M  V30 25 O 10.2573 2.96104 0 0
M  V30 26 C 11.1121 2.46753 0 0
M  V30 27 C 11.9669 2.96104 0 0
M  V30 28 C 12.8217 2.46753 0 0
M  V30 29 C 12.8217 1.48052 0 0
M  V30 30 C 11.9669 0.987013 0 0
M  V30 31 O 11.1121 1.48052 0 0
M  V30 32 O 13.6765 0.987013 0 0
M  V30 33 C 13.6765 1.84095e-14 0 0
M  V30 34 C 14.5312 -0.493506 0 0
M  V30 35 C 14.5312 -1.48052 0 0
M  V30 36 C 13.6765 -1.97403 0 0
M  V30 37 C 12.8217 -1.48052 0 0
M  V30 38 O 12.8217 -0.493506 0 0
M  V30 39 C 11.9669 -1.97403 0 0
M  V30 40 O 11.9669 -2.96104 0 0
M  V30 41 O 13.6765 -2.96104 0 0
M  V30 42 O 15.386 -1.97403 0 0
M  V30 43 O 15.386 2.54227e-14 0 0
M  V30 44 O 13.6765 2.96104 0 0
M  V30 45 O 11.9669 3.94805 0 0
M  V30 46 O 10.2573 0.987013 0 0
M  V30 47 C 7.693 0.493506 0 0
M  V30 48 C 4.27389 2.46753 0 0
M  V30 49 C 4.27389 -0.493506 0 0
M  V30 50 C 4.27389 -1.48052 0 0
M  V30 51 C 5.12867 1.97403 0 0
M  V30 52 C 2.56433 0.493506 0 0
M  V30 53 O 2.56433 1.48052 0 0
M  V30 54 O 1.70956 2.30119e-15 0 0
M  V30 55 C 0.854778 0.493506 0 0
M  V30 56 C 0.854778 1.48052 0 0
M  V30 57 C -1.86287e-15 1.97403 0 0
M  V30 58 C -0.854778 1.48052 0 0
M  V30 59 C -0.854778 0.493506 0 0
M  V30 60 O -0 -0 0 0
M  V30 61 C -1.70956 -2.08203e-15 0 0
M  V30 62 O -2.56433 0.493506 0 0
M  V30 63 O -1.70956 1.97403 0 0
M  V30 64 O -1.0958e-15 2.96104 0 0
M  V30 65 O 1.70956 1.97403 0 0
M  V30 66 C 2.50723 -2.35174 0 0
M  V30 67 O 1.72418 -1.75088 0 0
M  V30 68 O 2.3784 -3.33031 0 0
M  V30 69 C 1.46652 -3.70802 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 50
M  V30 3 1 2 3
M  V30 4 1 2 66
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 49
M  V30 8 1 5 6
M  V30 9 1 5 52
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 51
M  V30 15 2 9 10
M  V30 16 1 9 49
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 48
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 47
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 46
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 1 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 45
M  V30 42 1 28 29
M  V30 43 1 28 44
M  V30 44 1 29 30
M  V30 45 1 29 32
M  V30 46 1 30 31
M  V30 47 1 32 33
M  V30 48 1 33 38
M  V30 49 1 33 34
M  V30 50 1 34 35
M  V30 51 1 34 43
M  V30 52 1 35 36
M  V30 53 1 35 42
M  V30 54 1 36 37
M  V30 55 1 36 41
M  V30 56 1 37 38
M  V30 57 1 37 39
M  V30 58 1 39 40
M  V30 59 1 49 50
M  V30 60 2 52 53
M  V30 61 1 52 54
M  V30 62 1 54 55
M  V30 63 1 55 60
M  V30 64 1 55 56
M  V30 65 1 56 57
M  V30 66 1 56 65
M  V30 67 1 57 58
M  V30 68 1 57 64
M  V30 69 1 58 59
M  V30 70 1 58 63
M  V30 71 1 59 60
M  V30 72 1 59 61
M  V30 73 1 61 62
M  V30 74 2 66 67
M  V30 75 1 66 68
M  V30 76 1 68 69
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