CAS号:3774-64-9-1,6-二羟基-8-甲氧基-3-甲基蒽-9,10-二酮

1. 主信息

英文名:	Questin
中文名:	1,6-二羟基-8-甲氧基-3-甲基蒽-9,10-二酮
CAS编号:	3774-64-9
化学分子式：	C₁₆H₁₂O₅
化学分子量：	284.26 g/mol
SMILES：	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O
来源：	-
结构类型：	-
其它名称或标识：	emodin-8-methyl ether questin

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	5mg	HPLC≥97.5%	3200	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 33 35 0 0 0 0 0 0 0999 V2000 2.6531 2.2242 0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 2.3733 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 2.6937 0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -2.9373 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 -2.0963 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 0.5288 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 -0.8589 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 0.2954 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -1.0923 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 1.1566 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 -1.7201 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 -1.4416 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 1.3339 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.8780 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 -0.6355 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -1.8974 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7599 0.7492 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 0.0720 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -1.3127 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 -1.2569 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.9441 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -2.5207 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 -2.9789 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 1.3792 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 0.5220 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5405 -1.3845 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 -2.2359 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9880 -0.6374 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 3.0031 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -3.0281 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 2.7642 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 4.0113 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 2.6605 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 11 2 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione

4.2 InChl

InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3

4.3 InChlKey

UUNPIWCQMVNINR-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 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 -4.44089e-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 O 1.73205 -3 0 0
M  V30 15 C 3.33067e-16 -2 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 C -0 -0 0 0
M  V30 19 O -9.4369e-16 1 0 0
M  V30 20 C 0.866025 1.5 0 0
M  V30 21 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 18
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 15
M  V30 17 2 13 14
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 16 21
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 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
甘遂	root of Gansui	Radix Kansui
枸骨叶	Folium Ilicis Cornutae	-
何首乌	Tuber Fleeceflower	Polygonum multiflorum
胡黄连	Picrorhizae Rhizoma	-
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati
化橘红	Pummelo Peel	Exocarpium Citri grandis
决明子	Cassia Seed	Semen Cassiae;Semen Sene
猕猴桃根	Actinidia Chinensis Planch	-
牛西西	Patience Dock	Rumex patientia
三台红花	Serrate Glorybower Equivalent plant: Clerodendrum	Clerodendron serratum

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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