3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-7.0414 0.5146 0.1157 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 2.2660 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -2.4528 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 0.3246 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -0.9748 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 1.4137 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 1.2034 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1349 -1.1850 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2054 0.5473 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 -0.0959 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -0.1478 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 -0.3616 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 1.1494 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 -1.2403 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 1.3544 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 -1.0353 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3415 0.2620 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 1.9780 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 -3.5199 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -1.8043 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7379 2.4316 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4856 1.5267 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 -0.3246 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8635 -1.3389 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4637 2.0309 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 -2.2588 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8594 2.3707 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4942 -1.8958 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 1.4460 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 1.4497 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 2.9376 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 -3.5247 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 -3.5137 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 -4.4553 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 12 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 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 17 1 0 0 0 0
16 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(E)-2-(4-chlorophenyl)ethenyl]-3,5-dimethoxybenzene
4.2 InChl
InChI=1S/C16H15ClO2/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11H,1-2H3/b4-3+
4.3 InChlKey
VPHHOTWBLKKBBT-ONEGZZNKSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)Cl)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)Cl)OC
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
