CAS号:475231-21-1-3'-羟基紫檀茋 - (E)-4-(3,5-Dimethoxystyryl)benzene-1,2-diol-科华智慧

1. 主信息

英文名:	(E)-4-(3,5-Dimethoxystyryl)benzene-1,2-diol
中文名:	3'-羟基紫檀茋
CAS编号:	475231-21-1
化学分子式：	C₁₆H₁₆O₄
化学分子量：	272.29 g/mol
SMILES：	COC1=CC(=CC(=C1)C=CC2=CC(=C(C=C2)O)O)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	3'-hydroxypterostilbene

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%	320	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 4.4605 2.2123 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -2.4813 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 1.8040 1.1292 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4704 -0.0718 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 0.1677 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -0.5063 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 -1.0945 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 1.2811 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.3299 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 1.1280 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -1.2475 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -0.6618 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -0.1363 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 0.5853 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -1.4482 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 0.7350 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -1.2985 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 -0.2070 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 3.4750 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 -2.5652 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -1.9798 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 2.2413 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 1.3475 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.6674 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -0.1901 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 1.3289 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -2.3048 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -2.0395 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 3.7610 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 3.4972 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 4.2235 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 -2.2682 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 -3.6176 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 -2.0044 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 1.7477 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8664 -0.8152 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+

4.3 InChlKey

UQRBFXIUUDJHSN-ONEGZZNKSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

COC1=CC(=CC(=C1)/C=C/C2=CC(=C(C=C2)O)O)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 -4.33013 -1.5 0 0
M  V30 2 O -3.4641 -1 0 0
M  V30 3 C -3.4641 -8.88178e-16 0 0
M  V30 4 C -4.33013 0.5 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 C -3.4641 2 0 0
M  V30 7 C -2.59808 1.5 0 0
M  V30 8 C -2.59808 0.5 0 0
M  V30 9 C -1.73205 2 0 0
M  V30 10 C -0.866025 1.5 0 0
M  V30 11 C -0.866025 0.5 0 0
M  V30 12 C -1.73205 -1.11022e-16 0 0
M  V30 13 C -1.73205 -1 0 0
M  V30 14 C -0.866025 -1.5 0 0
M  V30 15 C 1.11022e-16 -1 0 0
M  V30 16 C 0 0 0 0
M  V30 17 O -0.866025 -2.5 0 0
M  V30 18 O -2.59808 -1.5 0 0
M  V30 19 O -5.19615 2 0 0
M  V30 20 C -5.19615 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 5 19
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 18
M  V30 18 1 14 15
M  V30 19 1 14 17
M  V30 20 2 15 16
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