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
3.1002 -0.3768 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 -0.4335 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5784 -2.0194 1.6214 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2843 2.5554 -0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 1.2468 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 0.7105 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 0.1454 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8654 0.1163 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 1.2180 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 1.8369 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 0.6526 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 1.2009 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -0.2468 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 -1.1432 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -0.7080 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -2.5010 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 -1.7549 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2126 0.4350 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 -2.8840 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3185 1.9499 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 0.7299 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 1.6320 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 2.9075 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 0.6325 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -0.8143 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 -0.0397 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2795 -3.2362 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5451 -2.0212 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 -1.9318 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 -2.3822 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1067 -0.1512 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 1.2346 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 0.8619 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -3.9311 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 19 2 0 0 0 0
4 20 3 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 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
(E)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
4.2 InChl
InChI=1S/C16H14N2O2/c1-19-15-6-5-12(9-16(15)20-2)8-14(10-17)13-4-3-7-18-11-13/h3-9,11H,1-2H3/b14-8-
4.3 InChlKey
DBGZNJVTHYFQJI-ZSOIEALJSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=C(C#N)C2=CN=CC=C2)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C(/C#N)\C2=CN=CC=C2)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
