CAS号:2373-89-9-4,4'-二甲氧基查耳酮 - 4,4'-Dimethoxychalcone-科华智慧

1. 主信息

英文名:	4,4'-Dimethoxychalcone
中文名:	4,4'-二甲氧基查耳酮
CAS编号:	2373-89-9
化学分子式：	C₁₇H₁₆O₃
化学分子量：	268.31 g/mol
SMILES：	COC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OC
来源：	-
结构类型：	-
其它名称或标识：	-

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	100mg	HPLC≥99%	480	点击购买	2-8℃	现货	-
科华智慧	1g	≥95%	400	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%	1184	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 36 37 0 0 0 0 0 0 0999 V2000 -6.0377 1.5089 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 1.3406 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -2.5365 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 -0.5696 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -0.5171 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.3172 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -1.1688 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 0.7367 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 -1.2017 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 0.8490 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -1.2593 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -0.5382 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 0.8223 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 0.7311 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 1.4399 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 -0.4985 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 1.4732 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -0.6352 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1535 0.8171 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3594 0.5232 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.2482 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 1.2410 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 -2.2278 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 1.4628 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 -2.3249 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 0.5260 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 2.4658 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 -1.0380 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 2.5368 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -1.2704 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -0.0421 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9995 1.5122 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 0.5389 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5512 -0.2506 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 0.1053 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2420 1.1707 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 16 2 0 0 0 0 9 23 1 0 0 0 0 10 17 1 0 0 0 0 10 24 1 0 0 0 0 11 18 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one

4.2 InChl

InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+

4.3 InChlKey

HDXVSZWKIHQDES-LFYBBSHMSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -3 0 0
M  V30 2 O 6.9282 -2 0 0
M  V30 3 C 6.06218 -1.5 0 0
M  V30 4 C 5.19615 -2 0 0
M  V30 5 C 4.33013 -1.5 0 0
M  V30 6 C 4.33013 -0.5 0 0
M  V30 7 C 5.19615 -3.33067e-16 0 0
M  V30 8 C 6.06218 -0.5 0 0
M  V30 9 C 3.4641 -6.66134e-16 0 0
M  V30 10 C 2.59808 -0.5 0 0
M  V30 11 C 1.73205 -6.66134e-16 0 0
M  V30 12 O 1.73205 1 0 0
M  V30 13 C 0.866025 -0.5 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 1.15378e-15 -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 -1.73205 -2 0 0
M  V30 20 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 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 2 9 10
M  V30 11 1 10 11
M  V30 12 2 11 12
M  V30 13 1 11 13
M  V30 14 1 13 18
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 1 16 19
M  V30 20 2 17 18
M  V30 21 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

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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