3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
5.0500 2.2179 -1.0573 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 -1.4308 -0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1707 -1.1985 0.2543 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 1.9165 -0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 3.6274 0.9353 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 -2.0691 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 -2.9414 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 -1.2388 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 -2.1429 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 -0.5005 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 -0.7192 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 -0.3911 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 -0.6259 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 0.2672 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 0.9099 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5649 -1.3892 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -0.8332 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7104 1.4134 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4919 0.0468 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1088 1.2127 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 -1.0863 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 1.0327 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0716 0.2145 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5816 1.1627 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 2.5452 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 -2.7587 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 -3.7405 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 -3.4311 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 -0.5115 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 -1.9115 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -2.8536 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 -1.4453 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 0.2850 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6203 -0.0025 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 -1.3452 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 0.1831 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -0.9514 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 1.6874 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 -2.4066 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 -1.4753 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0860 -0.3465 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0088 -0.7924 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5492 -1.8635 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0387 0.4349 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 1.4741 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 2.7727 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7661 1.1543 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9830 2.0939 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1484 0.3345 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
4 46 1 0 0 0 0
5 25 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-[1-(2-amino-5-methylthiophen-3-yl)ethenylamino]piperidin-1-yl]methyl]benzonitrile
4.2 InChl
InChI=1S/C20H24N4S/c1-14-10-19(20(22)25-14)15(2)23-18-6-8-24(9-7-18)13-17-5-3-4-16(11-17)12-21/h3-5,10-11,18,23H,2,6-9,13,22H2,1H3
4.3 InChlKey
PBIOZEKOHFYGAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(S1)N)C(=C)NC2CCN(CC2)CC3=CC(=CC=C3)C#N
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
