CAS号:20869-95-8-堪非醇3,4'-二-O-甲醚

1. 主信息

英文名:	Ermanin
中文名:	堪非醇3,4'-二-O-甲醚
CAS编号:	20869-95-8
化学分子式：	C₁₇H₁₄O₆
化学分子量：	314.29 g/mol
SMILES：	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC
来源：	-
结构类型：	-
其它名称或标识：	5,6-dihydroxy-3,4'-dimethoxyflavone ermanin

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≥98%	1440	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 37 39 0 0 0 0 0 0 0999 V2000 -0.4485 -0.9838 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 2.5294 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 1.5704 -0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 2.6755 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -3.1463 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 -0.8271 0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 0.3496 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 0.1693 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -0.8714 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 1.4060 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 -0.0923 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 1.5756 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 0.4035 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -2.0486 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5996 -0.7753 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -1.9991 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 -0.0705 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -0.3613 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 -0.3174 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 -0.6083 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 -0.5864 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 3.1035 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 -1.0951 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 -3.0031 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 -0.7349 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 0.1265 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 -0.3818 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -0.3012 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -0.8102 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 2.3195 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 2.4347 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 3.4191 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 3.9971 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 -2.9277 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 -0.2351 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -2.0120 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -1.2632 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 12 2 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3

4.3 InChlKey

RJCJVIFSIXKSAH-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 1 0 0
M  V30 2 O 4.33013 1.5 0 0
M  V30 3 C 3.4641 1 0 0
M  V30 4 C 3.4641 -4.44089e-16 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -4.44089e-16 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 8.88178e-16 -2 0 0
M  V30 12 O 2.44249e-15 -3 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -2 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 C -1.73205 3.33067e-15 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O -0 -0 0 0
M  V30 20 O -3.4641 4.88498e-15 0 0
M  V30 21 O -1.73205 -3 0 0
M  V30 22 O 1.73205 -2 0 0
M  V30 23 C 1.73205 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 19
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 10 22
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 21
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 22 23
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
北刘寄奴	Siphonostegiae Herba	-

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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