CAS号:33626-08-3-白藜芦醇-4'-甲醚 - (E)-5-(4-Methoxystyryl)benzene-1,3-diol-科华智慧

1. 主信息

英文名:	(E)-5-(4-Methoxystyryl)benzene-1,3-diol
中文名:	白藜芦醇-4'-甲醚
CAS编号:	33626-08-3
化学分子式：	C₁₅H₁₄O₃
化学分子量：	242.27 g/mol
SMILES：	COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	3,5-dihydroxy-4'-methoxystilbene deoxyrhapontigenin desoxyrhapontigenin DHMS cpd

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	192	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	2384	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 33 0 0 0 0 0 0 0999 V2000 5.8037 -0.4955 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 -2.1035 -0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 2.5304 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -0.2534 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 0.1952 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -0.5034 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 0.4380 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 1.0342 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9915 -1.3112 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.9446 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 1.1032 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 -0.2690 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -1.1767 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 0.8709 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 -1.0746 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 1.2709 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 0.2163 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 0.4730 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -1.5440 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 1.4678 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.8766 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 -2.3184 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -1.6681 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 1.9965 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -2.0638 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 1.6162 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9294 0.3937 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 -2.9238 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 2.5104 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 1.4496 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4863 0.5328 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 0.1337 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 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 7 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 9 15 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 27 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol

4.2 InChl

InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+

4.3 InChlKey

IHVRWFJGOIWMGC-NSCUHMNNSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)O)O

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 4 0 0
M  V30 2 O -5.19615 3 0 0
M  V30 3 C -4.33013 2.5 0 0
M  V30 4 C -3.4641 3 0 0
M  V30 5 C -2.59808 2.5 0 0
M  V30 6 C -2.59808 1.5 0 0
M  V30 7 C -3.4641 1 0 0
M  V30 8 C -4.33013 1.5 0 0
M  V30 9 C -1.73205 1 0 0
M  V30 10 C -0.866025 1.5 0 0
M  V30 11 C -1.53599e-15 1 0 0
M  V30 12 C 0.866025 1.5 0 0
M  V30 13 C 1.73205 1 0 0
M  V30 14 C 1.73205 9.15934e-16 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O 0.866025 -1.5 0 0
M  V30 18 O 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 1 11 16
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 13 18
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 15 17
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