3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
4.1552 -1.3593 -0.7206 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 -1.1368 -1.4899 S 0 0 0 0 0 0 0 0 0 0 0 0
7.0579 2.2924 -0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0617 -0.9805 1.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -1.3037 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8249 -2.0945 -0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 0.6165 0.4747 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7842 -2.0505 0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 1.0302 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 -1.6736 0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3121 0.1370 -0.8783 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6352 -0.7108 -0.7990 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 -2.6699 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 -1.6057 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 -3.3248 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 -0.6046 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2324 -2.3068 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -0.6103 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 -1.8245 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 0.0946 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4269 -1.1811 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2568 1.1959 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5903 0.8232 -1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8701 -0.6281 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9746 -0.0389 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7439 0.8753 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5671 1.2253 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4667 2.0573 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0893 -0.2589 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6601 1.1577 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0225 2.4634 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5351 2.1052 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1575 -0.2111 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8804 0.9710 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2086 2.3286 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5707 3.6342 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6640 3.5668 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 -3.4553 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -2.1123 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 -1.0628 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 -4.0156 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 -3.9255 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 0.0317 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0017 0.0471 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0796 -2.8860 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -1.8052 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 -1.8483 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6155 -0.7211 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6213 -0.3793 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7647 1.5192 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5482 -0.1708 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7530 -0.8061 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6227 0.1507 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2064 2.9482 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5322 -1.1849 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0925 0.1990 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1697 2.5282 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0977 3.0257 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4261 -1.0941 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0594 2.2761 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1464 4.5983 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7120 1.0082 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0908 4.4784 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 22 2 0 0 0 0
4 24 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 9 1 0 0 0 0
7 18 2 0 0 0 0
8 10 1 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 21 2 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
11 48 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 54 1 0 0 0 0
29 33 2 0 0 0 0
29 55 1 0 0 0 0
30 35 1 0 0 0 0
30 56 1 0 0 0 0
31 36 2 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenyl-N-[5-[[1-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)
4.3 InChlKey
MRYCNTHLPRENBA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC2=NN=C(S2)NC(=O)CC3=CC=CC=C3)C4=NN=C(S4)NC(=O)CC5=CC=CC=C5
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
