CAS号:7460-43-7-甲基异茜草素－1－甲醚 - Rubiadin 1-methyl ether-科华智慧

1. 主信息

英文名:	Rubiadin 1-methyl ether
中文名:	甲基异茜草素－1－甲醚
CAS编号:	7460-43-7
化学分子式：	C₁₆H₁₂O₄
化学分子量：	268.26 g/mol
SMILES：	CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O
来源：	巴戟天喜旱莲子草四蕊三角瓣花
结构类型：	醌类
其它名称或标识：	rubiadin 1-methyl ether

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≥90%	960	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	1600	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 32 34 0 0 0 0 0 0 0999 V2000 2.0965 2.1787 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -2.2378 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 2.4323 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -2.8533 0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 0.3086 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -1.0717 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 0.6473 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.8371 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -0.7328 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 1.2185 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -1.6428 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -0.0150 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -1.9233 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -1.3924 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 1.4989 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 -1.2614 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 0.5444 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 0.9680 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 -0.4092 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 2.9060 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -2.9995 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 2.5763 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6005 -2.3315 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 0.7755 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -0.1597 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 1.4524 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 1.6293 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -0.8200 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 -3.1531 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 2.6123 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 3.9698 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 2.7537 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione

4.2 InChl

InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3

4.3 InChlKey

NTBUBTCXACOEEC-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=O)O

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 3.4641 2 0 0
M  V30 2 C 2.59808 1.5 0 0
M  V30 3 C 2.59808 0.5 0 0
M  V30 4 C 1.73205 -2.22045e-16 0 0
M  V30 5 C 0.866025 0.5 0 0
M  V30 6 C 0.866025 1.5 0 0
M  V30 7 C 1.73205 2 0 0
M  V30 8 O 1.73205 3 0 0
M  V30 9 C 2.59808 3.5 0 0
M  V30 10 C 8.88178e-16 2 0 0
M  V30 11 O 1.11022e-15 3 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 -2.59808 1.5 0 0
M  V30 15 C -2.59808 0.5 0 0
M  V30 16 C -1.73205 6.66134e-16 0 0
M  V30 17 C -0.866025 0.5 0 0
M  V30 18 C 0 -0 0 0
M  V30 19 O -1.05471e-15 -1 0 0
M  V30 20 O 3.4641 -6.66134e-16 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 3 20
M  V30 6 2 4 5
M  V30 7 1 5 18
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 10
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 1 12 17
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
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
巴戟天	Morindae Officilis Radix	-
鸡矢藤	Paederiae Scandentis Herba	-
土连翘	Tall Hymenodictyon	Hymenodictyon excelsum
羊角藤	Common Indianmulberry	Morinda umbellata

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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