3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-0.3078 0.3665 0.7742 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2105 -0.8857 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 0.1015 0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 0.8289 -1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 0.7345 -1.5491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 0.9836 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -0.1190 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 0.9432 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 -0.3669 1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0472 -0.0171 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 0.4472 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 0.2970 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 2.1697 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2556 -1.3205 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4949 1.1845 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 0.0677 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6305 2.2700 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 -1.1198 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5513 -1.8805 1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1202 -2.4061 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4415 -2.3058 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7498 0.7245 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9464 0.1385 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5647 -0.8358 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 0.3542 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 1.9572 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 0.0023 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 0.0958 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6506 3.0259 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 -1.4658 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5236 1.2853 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 3.1934 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9402 -1.0641 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -2.2439 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -2.1993 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 -2.3755 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 -3.3311 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -3.1515 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6596 1.5275 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9600 0.3941 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1056 -1.5418 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 18 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 20 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 22 2 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 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethyl-3-(furan-2-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
4.2 InChl
InChI=1S/C19H17N3OS/c1-2-22-18(17-11-6-12-23-17)20-21-19(22)24-13-15-9-5-8-14-7-3-4-10-16(14)15/h3-12H,2,13H2,1H3
4.3 InChlKey
VLWJWVLYSMBFKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=NN=C1SCC2=CC=CC3=CC=CC=C32)C4=CC=CO4
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
