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
0.2074 1.2515 1.2889 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 0.0487 -2.4163 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 1.5873 1.8201 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 -1.4682 -0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -2.5045 -2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 -0.5573 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -0.4930 -0.6221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 -2.2612 -1.9322 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 -3.2433 3.9854 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 0.3681 0.7935 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7586 -0.4574 2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 1.3957 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -1.4725 2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 0.3624 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0986 -2.2635 3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 1.5356 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 2.1918 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 -1.4335 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 0.5958 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5095 2.4716 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9957 3.1281 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 3.2678 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1272 0.4252 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 0.9881 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 -2.7252 -3.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 1.2100 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4923 0.6468 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 1.0392 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 -3.6342 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 0.1954 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6884 -1.0057 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -2.1872 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2785 -1.0060 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 -1.5876 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 -2.7865 3.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8516 0.9412 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 2.0969 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4615 2.5809 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7701 3.7466 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9432 3.9963 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 -3.7284 4.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 -2.7666 4.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 1.1123 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 -2.2076 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 -2.5102 -2.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 -3.8018 -3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9377 0.5139 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 1.2120 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 -3.7933 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -4.5309 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -3.4599 -0.2865 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
(2S)-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-/m0/s1
4.3 InChlKey
LLXISKGBWFTGEI-FQEVSTJZSA-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
