CAS号:33286-30-5-羧基苍术苷 - Carboxyatractyloside-科华智慧

1. 主信息

英文名:	Carboxyatractyloside
中文名:	羧基苍术苷
CAS编号:	33286-30-5
化学分子式：	C₃₁H₄₆O₁₈S₂
化学分子量：	770.8 g/mol
SMILES：	CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
来源：	-
结构类型：	-
其它名称或标识：	carboxyatractylate carboxyatractyloside dipotassium carboxyatractyloside gummiferin kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-((2-o-(3-methyl-1-oxobutyl)-3,4-di-o-sulfo-beta-D-glucopyranosyl)oxy)-, dipotassium salt, (2beta,15alpha)-

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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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

(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

4.2 InChl

InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1

4.3 InChlKey

AQFATIOBERWBDY-LNQSNDDKSA-N

4.4 Canonical SMILES

CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O

4.5 lsomeric SMILES

CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 55 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.40668e-15 0.663981 0 0
M  V30 2 C -0.907014 0.663981 0 0
M  V30 3 C -1.36052 1.44948 0 0
M  V30 4 C -1.36052 -0.121517 0 0
M  V30 5 C -2.26754 -0.121517 0 0
M  V30 6 O -2.72104 0.663981 0 0
M  V30 7 O -2.72104 -0.907014 0 0
M  V30 8 C -2.26754 -1.69251 0 0
M  V30 9 C -1.36052 -1.69251 0 0
M  V30 10 C -0.907014 -2.47801 0 0
M  V30 11 C -1.36052 -3.26351 0 0
M  V30 12 O -2.26754 -3.26351 0 0
M  V30 13 C -2.72104 -2.47801 0 0
M  V30 14 O -3.62806 -2.47801 0 0
M  V30 15 C -4.08156 -3.26351 0 0
M  V30 16 C -5.01638 -3.26351 0 0
M  V30 17 C -5.48379 -4.07308 0 0
M  V30 18 C -6.4186 -4.07308 0 0
M  V30 19 C -6.88604 -3.26349 0 0
M  V30 20 C -7.82089 -3.26347 0 0
M  V30 21 C -8.2883 -4.07304 0 0
M  V30 22 C -7.82086 -4.88263 0 0
M  V30 23 C -6.88601 -4.88265 0 0
M  V30 24 C -6.4186 -5.69223 0 0
M  V30 25 C -5.48379 -5.69223 0 0
M  V30 26 C -5.01638 -4.88265 0 0
M  V30 27 C -4.08156 -4.88265 0 0
M  V30 28 C -3.61416 -4.07308 0 0
M  V30 29 C -4.08156 -6.69668 0 0
M  V30 30 O -4.86706 -7.15019 0 0
M  V30 31 O -3.29607 -7.15019 0 0
M  V30 32 C -3.29607 -5.33616 0 0
M  V30 33 O -3.29607 -6.24318 0 0
M  V30 34 O -2.51057 -4.88265 0 0
M  V30 35 C -7.6956 -5.35009 0 0
M  V30 36 C -8.28832 -5.00789 0 0
M  V30 37 C -9.07836 -5.46401 0 0
M  V30 38 O -7.69559 -6.26235 0 0
M  V30 39 C -5.93729 -3.28758 0 0
M  V30 40 C -0.907014 -4.049 0 0
M  V30 41 O 1.40668e-15 -4.049 0 0
M  V30 42 O -8.4401e-16 -2.47801 0 0
M  V30 43 S 0.453507 -3.26351 0 0
M  V30 44 O -0.33199 -3.71701 0 0
M  V30 45 O 0.907014 -4.049 0 0
M  V30 46 O 1.239 -2.81 0 0
M  V30 47 O -0.907014 -0.907014 0 0
M  V30 48 S -1.40668e-16 -0.907014 0 0
M  V30 49 O 1.40668e-16 -1.81403 0 0
M  V30 50 O 0.907014 -0.907014 0 0
M  V30 51 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 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 13
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 9 47
M  V30 12 1 10 11
M  V30 13 1 10 42
M  V30 14 1 11 12
M  V30 15 1 11 40
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 28
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 26
M  V30 23 1 17 18
M  V30 24 1 17 39
M  V30 25 1 18 23
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 21 36
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 23 35
M  V30 34 1 24 25
M  V30 35 1 25 26
M  V30 36 1 26 27
M  V30 37 1 27 28
M  V30 38 1 27 29
M  V30 39 1 27 32
M  V30 40 2 29 30
M  V30 41 1 29 31
M  V30 42 2 32 33
M  V30 43 1 32 34
M  V30 44 1 35 36
M  V30 45 1 35 38
M  V30 46 2 36 37
M  V30 47 1 40 41
M  V30 48 1 42 43
M  V30 49 2 43 44
M  V30 50 2 43 45
M  V30 51 1 43 46
M  V30 52 1 47 48
M  V30 53 2 48 49
M  V30 54 2 48 50
M  V30 55 1 48 51
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