3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
1.7010 0.3972 0.9286 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 -1.6957 -2.0035 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5915 -0.4365 2.8151 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8140 -1.8737 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 -0.6137 -1.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 0.8528 -1.6114 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 0.2900 -1.5384 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 -1.8649 -0.7297 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 0.7591 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4125 -0.4807 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 -0.2994 -1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 2.0675 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 -1.5355 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 0.0502 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 3.1380 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 2.1932 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -0.5244 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1278 -1.4478 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 4.3343 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 3.3894 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 4.4599 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -1.3777 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1125 -1.8881 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1229 0.0732 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4611 -2.1142 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -1.3821 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 -0.2051 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 -0.7435 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1164 -1.9206 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6952 -1.6013 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 -1.3824 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -0.6711 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 0.5531 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 -0.0904 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 0.6424 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6769 -2.4055 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -1.3677 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 3.0915 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 1.3709 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 -2.4909 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 5.1681 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 3.4867 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 5.3911 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1412 -1.8392 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9186 -2.9213 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1024 -1.2721 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0152 0.4083 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1294 0.6214 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2432 0.4099 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4572 -1.8348 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 -3.2057 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -1.8383 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3231 0.4741 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6299 -2.5884 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6597 -2.0203 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 26 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 35 1 0 0 0 0
7 14 2 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 26 2 0 0 0 0
17 27 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propyl]carbamate
4.2 InChl
InChI=1S/C22H25F2N3O2S/c1-21(2,3)29-20(28)25-13-7-12-22(15-8-5-4-6-9-15)27-26-19(30-22)17-14-16(23)10-11-18(17)24/h4-6,8-11,14,27H,7,12-13H2,1-3H3,(H,25,28)
4.3 InChlKey
RKTAZGBNWGMPHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCCC1(NN=C(S1)C2=C(C=CC(=C2)F)F)C3=CC=CC=C3
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
