3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
4.6410 -1.6607 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 2.8253 -0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 1.0302 -0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 -0.8052 -0.2349 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3019 -2.9659 -1.2067 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4492 -0.3057 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1783 -0.7853 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 1.0500 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 -1.2130 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -0.7644 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 1.4985 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 0.5913 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8863 -1.1754 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 -0.5954 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4269 -0.1852 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 -2.1634 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4110 -0.5366 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7075 0.7885 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6026 -1.9103 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 3.6853 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0479 1.0646 -2.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6622 0.0792 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9586 1.4042 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9359 1.0495 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 -0.0208 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 -1.6557 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 1.7076 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 -2.2711 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2632 0.1507 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0461 -1.5007 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 -1.2913 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9929 1.1088 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1176 -2.3281 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -0.9907 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 -2.6382 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 4.7017 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 3.4452 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 3.6964 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 1.7408 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9148 0.0607 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0338 1.4358 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -0.1969 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1730 2.1599 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9101 1.5290 -0.1066 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 12 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 16 3 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 22 1 0 0 0 0
17 31 1 0 0 0 0
18 23 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-anilino-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
4.2 InChl
InChI=1S/C19H20N2O3/c1-22-17-10-14(11-18(23-2)19(17)24-3)9-15(12-20)13-21-16-7-5-4-6-8-16/h4-8,10-11,13,21H,9H2,1-3H3/b15-13-
4.3 InChlKey
LMGNGGBSQVPQCO-SQFISAMPSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CC(=CNC2=CC=CC=C2)C#N
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)C/C(=C/NC2=CC=CC=C2)/C#N
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
