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
2.9361 1.6519 -1.2520 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8470 -1.0004 1.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 -1.3408 -0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 1.8877 0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 0.5714 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 1.7996 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 -0.6588 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 0.5058 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3440 -2.5222 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 2.9624 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 1.8265 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 1.6685 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 2.8968 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 1.8344 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 1.7593 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4245 2.0167 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 -3.1396 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 -3.0770 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8446 2.0227 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4832 -4.3173 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0289 -4.2546 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 1.7815 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1233 -4.8749 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2734 -0.4452 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -0.9406 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 3.9249 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 1.6176 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2582 3.8021 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 1.5963 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8916 2.1480 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 2.1592 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -2.7824 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 -2.6034 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 -4.8015 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5276 -4.6886 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3723 1.9128 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 0.8163 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8061 2.5746 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -5.7917 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 7 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 10 2 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 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
2-[(5-methylthiophen-2-yl)methylideneamino]-N-phenylbenzamide
4.2 InChl
InChI=1S/C19H16N2OS/c1-14-11-12-16(23-14)13-20-18-10-6-5-9-17(18)19(22)21-15-7-3-2-4-8-15/h2-13H,1H3,(H,21,22)
4.3 InChlKey
QEGJLRIARJEIPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(S1)C=NC2=CC=CC=C2C(=O)NC3=CC=CC=C3
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
