3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.2322 1.5611 0.8686 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -2.3178 0.4835 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4969 2.1652 1.0047 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 -0.8983 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 -3.0046 -1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 -0.3889 -0.5135 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 -0.6939 -0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 -2.4172 -1.7238 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 3.1164 -4.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 0.9111 0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 1.9040 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 0.7350 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 2.0297 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 0.1858 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 2.9895 -3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 1.4508 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 -0.1420 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -1.2221 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 0.0510 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 1.2896 2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 -0.3036 3.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 0.4125 3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 -1.2139 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 1.1925 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 -3.0634 -2.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 1.0690 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 -1.3375 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3174 -0.1960 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 -3.8637 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 2.8995 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 1.5829 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 2.4183 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 1.0584 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 2.6269 -3.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 3.9788 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7891 2.1415 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -0.7187 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 1.8459 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -0.9884 4.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 0.2863 3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 3.7193 -4.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 2.2067 -4.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 2.1940 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 -2.9835 -3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 -2.5813 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 -4.1179 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 -2.3225 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3842 -0.2917 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 -3.2943 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0437 -4.6571 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 -4.3252 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 23 1 0 0 0 0
3 26 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 14 2 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
4.2 InChl
InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m1/s1
4.3 InChlKey
LLXISKGBWFTGEI-HXUWFJFHSA-N
4.4 Canonical SMILES
CN(C(=O)N1C(SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC
4.5 lsomeric SMILES
CN(C(=O)N1[C@@](SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC
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
