3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
5.4039 1.1126 0.8898 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 -2.9185 0.2192 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 0.9340 -1.7391 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 -2.1193 1.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 3.8644 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 -3.0924 0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 1.8827 -1.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -1.1970 2.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9994 3.1736 -0.9428 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8950 -1.5804 1.8082 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 3.2629 -0.7521 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 -0.5268 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 1.9260 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5335 -1.6367 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 1.5893 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0701 -1.8197 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 2.0107 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 -3.7364 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 2.0513 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 -2.9523 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 1.9028 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8603 -2.4734 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 2.1627 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -2.8766 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 2.7277 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 -2.6325 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 0.7572 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1555 -2.5384 -2.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2865 2.9110 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 -1.8990 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 0.6196 2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 -1.8049 -3.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 2.7734 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 -1.4853 -2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 1.6277 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1789 -0.4781 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 -0.7871 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7843 1.6649 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7676 3.0063 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 -1.4161 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 -2.5754 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 0.5219 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 2.1212 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 -4.4041 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 -4.4081 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3160 2.6549 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 1.0682 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 -3.7524 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 0.9578 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0116 -2.9457 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 -0.0302 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 -2.7787 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 3.8091 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6247 -1.6478 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 -0.2725 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 -1.4810 -4.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 3.5586 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0292 -0.9124 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2791 1.5207 3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 24 2 0 0 0 0
5 25 2 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 48 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
7 49 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 22 2 0 0 0 0
11 23 2 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 27 2 0 0 0 0
21 29 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 32 2 0 0 0 0
28 52 1 0 0 0 0
29 33 2 0 0 0 0
29 53 1 0 0 0 0
30 34 2 0 0 0 0
30 54 1 0 0 0 0
31 35 2 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
33 35 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
4.3 InChlKey
MDJIPXYRSZHCFS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)NC2=NN=C(S2)CCSCCC3=NN=C(S3)NC(=O)CC4=CC=CC=C4
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
