3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
7.2135 -1.2908 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 2.3398 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 0.2320 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1261 -1.0314 0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7873 -0.4526 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 0.5446 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 -0.1013 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 1.8895 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 -1.8137 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4820 1.2510 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4989 2.2427 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 0.4505 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 -2.7744 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 1.1160 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7640 -2.3343 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 1.0680 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 0.3848 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 -0.8875 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 1.2035 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9782 -0.7194 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -1.4725 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8241 0.6186 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3067 -0.4634 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 2.7219 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 -2.1793 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 1.5539 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 -0.7529 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 3.2892 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2186 -3.8313 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 -3.0396 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 2.1550 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 -0.6968 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 -1.5066 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4552 2.2473 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 -2.5139 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6441 1.2604 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2111 -1.0788 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2019 -0.1269 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4519 0.3710 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 3 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-N-quinolin-5-ylprop-2-enamide
4.2 InChl
InChI=1S/C19H16N2O2/c1-23-15-10-7-14(8-11-15)9-12-19(22)21-18-6-2-5-17-16(18)4-3-13-20-17/h2-13H,1H3,(H,21,22)
4.3 InChlKey
UFKQIRHCGPMBSO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC3=C2C=CC=N3
4.5 lsomeric SMILES
-
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
