CAS号:521-61-9-大黄素甲醚 - Physcione-科华智慧

1. 主信息

英文名:	Physcione
中文名:	大黄素甲醚
CAS编号:	521-61-9
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=C3O)OC
来源：	密花豆掌叶大黄巴戟天虎杖白及
结构类型：	醌类
其它名称或标识：	emodin 3-methyl ether parietin physcion physcione

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%	98	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	784	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	1920	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 -2.9175 -2.5769 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.5628 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 2.7791 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -2.7212 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 1.3464 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 0.8418 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 -0.5542 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 -0.6260 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 -1.3391 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 1.5548 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 1.5739 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.2180 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -1.3582 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 -0.4844 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 0.7002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -0.6927 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2243 1.6890 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 0.5364 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 2.6612 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 2.5197 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -1.0046 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -1.3046 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 1.9157 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1089 2.6298 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0318 1.1319 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 -2.9945 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -3.0290 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6631 1.2148 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 -0.0683 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -0.0694 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 21 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 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 18 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 19 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

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

4.2 InChl

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

4.3 InChlKey

FFWOKTFYGVYKIR-UHFFFAOYSA-N

4.4 Canonical SMILES

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

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 -2.22045e-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 5.55112e-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 -1.38778e-15 1 0 0
M  V30 20 O -1.73205 -2 0 0
M  V30 21 C -2.59808 -1.5 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 20
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 1 20 21
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
巴豆	Croton Fruit	Fructus Crotonis
巴戟天	Morindae Officilis Radix	-
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
白及	Bletilla Striata (Thunb.Ex A.Murray)Rchb.F.	-
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
薄荷	Mentha, Peppermint	herba Menthae
波叶大黄	Rheum undulatum Linn	-
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

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7. 相关靶点

基因靶点	靶点位置	参考文献
PGD	1p36.22	27270429

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8. 相关疾病

疾病名称	疾病类型	参考文献
leukemia	disease	27270429

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