CAS号:481-72-1-芦荟大黄素 - Aloe emodin-科华智慧

1. 主信息

英文名:	Aloe emodin
中文名:	芦荟大黄素
CAS编号:	481-72-1
化学分子式：	C₁₅H₁₀O₅
化学分子量：	270.24 g/mol
SMILES：	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
来源：	掌叶大黄苍耳虎杖芦荟异翅独尾草
结构类型：	醌类
其它名称或标识：	Aloe Emodin

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≥97%	50	点击购买	2-8℃	现货	-
科华智慧	1g	≥95%(HPLC)	492	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%(HPLC)	1108	点击购买	2-8℃	现货	-
科华智慧	25g	≥95%(HPLC)	2060	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 30 32 0 0 0 0 0 0 0999 V2000 1.5525 -2.9525 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 -2.4244 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 2.8370 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 -2.0663 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 0.9606 1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.6731 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.7018 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -0.2613 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 1.1137 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -1.2192 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 1.6310 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 1.1506 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -1.5991 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 0.2529 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -1.1191 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -0.7387 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.0111 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 0.7624 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 0.1591 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.5311 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 2.2187 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -1.8121 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 3.0853 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 0.0561 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 1.7120 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -0.2037 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 2.2279 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -3.3871 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -2.6064 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 1.4753 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 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-(hydroxymethyl)anthracene-9,10-dione

4.2 InChl

InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

4.3 InChlKey

YDQWDHRMZQUTBA-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 1.5 0 0
M  V30 2 C -3.4641 2 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -2.59808 0.5 0 0
M  V30 5 C -3.4641 2.22045e-16 0 0
M  V30 6 C -4.33013 0.5 0 0
M  V30 7 O -3.4641 -1 0 0
M  V30 8 C -1.73205 3.33067e-16 0 0
M  V30 9 O -1.73205 -1 0 0
M  V30 10 C -0.866025 0.5 0 0
M  V30 11 C -0.866025 1.5 0 0
M  V30 12 C -1.73205 2 0 0
M  V30 13 O -1.73205 3 0 0
M  V30 14 C -4.44089e-16 2 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 0.866025 0.5 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 O 1.11022e-15 -1 0 0
M  V30 19 C 1.73205 2 0 0
M  V30 20 O 1.73205 3 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 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
斑纹芦荟	Chinese Aloe Dried Juice	Aloe vera var. chinensis
薄荷	Mentha, Peppermint	herba Menthae
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
茺蔚子	Motherwort Fruit	Fructus Leonuri
粗叶悬钩子	Roughleaf Raspberry	Rubus alceaefolius
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
倒扣草	Achyranthis Asperae Herba	-
东北刺人参	Northeast Spineginseng, Tall Oplopanax	Oplopanax elatus

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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