CAS号:50488-89-6-芦荟大黄素-3-（羟甲基）-O-β-D-葡萄糖苷

1. 主信息

英文名:	Aloe-emodin-glucoside
中文名:	芦荟大黄素-3-（羟甲基）-O-β-D-葡萄糖苷
CAS编号:	50488-89-6
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COC4C(C(C(C(O4)CO)O)O)O
来源：	药用大黄
结构类型：	醌类
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≥98%	1792	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

-1 -2 -3 51 54 0 1 0 0 0 0 0999 V2000 -4.0902 0.6811 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 -0.7725 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 -0.7514 2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6488 0.7678 0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 -2.3459 1.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 2.3958 -2.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 -3.2374 -1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 2.5792 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 -2.1454 -0.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -1.2042 0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 -0.7130 1.2012 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2483 0.6616 0.6073 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4343 -0.9697 1.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4909 0.8674 -0.7067 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7705 -0.6467 -0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6898 2.2756 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.4868 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.6321 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 0.3294 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 0.4653 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 -0.9053 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 -1.8642 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 -2.0041 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 1.4968 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 1.3398 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 0.1052 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 -1.0624 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 -0.0303 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 2.4389 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 1.0678 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 2.2998 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 -1.5005 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9809 1.4398 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 -0.3882 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8259 0.1531 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0874 -1.3622 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3175 3.0350 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7421 2.4811 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -1.6189 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8936 0.0885 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -2.8796 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 0.5328 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -1.1716 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 1.4206 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 2.2065 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -2.7153 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 3.4101 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9902 0.9706 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 3.1530 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -3.8526 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -1.9031 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 45 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 24 2 0 0 0 0 9 27 2 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,8-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]anthracene-9,10-dione

4.2 InChl

InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1

4.3 InChlKey

ASQHVCDULHERIH-JNHRPPPUSA-N

4.4 Canonical SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -6 0 0
M  V30 2 C 4.33013 -5.5 0 0
M  V30 3 C 4.33013 -4.5 0 0
M  V30 4 C 5.19615 -4 0 0
M  V30 5 C 6.06218 -4.5 0 0
M  V30 6 C 6.06218 -5.5 0 0
M  V30 7 O 6.9282 -4 0 0
M  V30 8 C 5.19615 -3 0 0
M  V30 9 O 6.06218 -2.5 0 0
M  V30 10 C 4.33013 -2.5 0 0
M  V30 11 C 3.4641 -3 0 0
M  V30 12 C 3.4641 -4 0 0
M  V30 13 O 2.59808 -4.5 0 0
M  V30 14 C 2.59808 -2.5 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 3.4641 -1 0 0
M  V30 17 C 4.33013 -1.5 0 0
M  V30 18 O 5.19615 -1 0 0
M  V30 19 C 1.73205 -1 0 0
M  V30 20 O 0.866025 -1.5 0 0
M  V30 21 C 7.9203e-16 -1 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -1.73205 -1 0 0
M  V30 24 C -1.73205 -1.16573e-15 0 0
M  V30 25 C -0.866025 0.5 0 0
M  V30 26 O 0 0 0 0
M  V30 27 C -0.866025 1.5 0 0
M  V30 28 O -1.73205 2 0 0
M  V30 29 O -2.59808 0.5 0 0
M  V30 30 O -2.59808 -1.5 0 0
M  V30 31 O -0.866025 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 3 12
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 8
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 1 10 17
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 14
M  V30 16 2 12 13
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 1 15 19
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 19 20
M  V30 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 31
M  V30 28 1 23 24
M  V30 29 1 23 30
M  V30 30 1 24 25
M  V30 31 1 24 29
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
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
茺蔚子	Motherwort Fruit	Fructus Leonuri
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
唐古特大黄	Tangut Rhubarb	Rheum tanguticum
掌叶大黄	Sorrel Rhubarb	Rheum palmatum

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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