CAS号:491-60-1-大黄素蒽酮 - Emodin anthrone-科华智慧

1. 主信息

英文名:	Emodin anthrone
中文名:	大黄素蒽酮
CAS编号:	491-60-1
化学分子式：	C₁₅H₁₂O₄
化学分子量：	256.25 g/mol
SMILES：	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O
来源：	-
结构类型：	-
其它名称或标识：	1,3,8-trihydroxy-6-methylanthrone emodin anthrone emodinanthrone

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%	768	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 31 33 0 0 0 0 0 0 0999 V2000 0.0173 -2.3795 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -2.4902 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -2.4657 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 1.6656 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 1.7905 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 0.9831 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 0.9952 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -0.4036 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -1.1549 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 1.6576 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -1.1279 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 1.6815 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 0.9493 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -1.1041 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 -0.4426 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 0.9847 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.4073 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 1.6841 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 2.4333 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 2.4305 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 2.7458 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 2.7698 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 -0.9904 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -0.9493 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 1.8763 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 1.1097 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 2.6414 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -2.7782 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -2.8583 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 2.6201 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one

4.2 InChl

InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3

4.3 InChlKey

LAJSXCAVRQXZIO-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -2 0 0
M  V30 2 C 4.33013 -1.5 0 0
M  V30 3 C 3.4641 -2 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 3.4641 -6.66134e-16 0 0
M  V30 7 C 4.33013 -0.5 0 0
M  V30 8 O 3.4641 1 0 0
M  V30 9 C 1.73205 -4.44089e-16 0 0
M  V30 10 O 1.73205 1 0 0
M  V30 11 C 0.866025 -0.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 C 1.73205 -2 0 0
M  V30 14 C 6.66134e-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 -6.66134e-16 1 0 0
M  V30 19 O -1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 13
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 9
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 17
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 14
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 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
百合	Bulb of Greenish Lily	Bulbus Lilii
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
朝鲜淫羊藿	Korean Epimedium	Epimedium koreanum
茺蔚子	Motherwort Fruit	Fructus Leonuri
大黄	root and rhziome of Sorrel Rhubarb	Radix et Rhizoma Rhei
杠板归根	Perfoliate Knotweed Root	Polygonum perfoliatum
枸骨叶	Folium Ilicis Cornutae	-
何首乌	Tuber Fleeceflower	Polygonum multiflorum
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati
化橘红	Pummelo Peel	Exocarpium Citri grandis

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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