3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-3.5371 -3.4526 -1.0054 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 1.3635 -0.4406 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 -3.2300 0.2758 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 3.7066 0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 2.0569 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7084 -0.9822 0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 0.9752 0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 -1.6426 -0.6919 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 2.2182 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1301 -0.4503 -0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -1.0554 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 -2.2391 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9286 -1.2489 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5450 0.2456 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 -1.9619 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 0.9346 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 -0.0876 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 2.1825 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 -0.2969 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 2.9512 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 0.1376 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 -1.3591 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 2.6080 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 -0.9272 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 -2.4239 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8513 -2.2080 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 4.1856 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 -3.2179 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3309 -2.1354 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 -2.2741 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9512 -2.2681 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 -0.5864 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9818 -0.9962 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3738 1.1109 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6072 0.2323 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9688 0.4115 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2120 -0.1316 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 -2.2983 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -1.0713 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 4.0151 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -1.5734 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 -0.7591 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 -3.4170 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 4.5053 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 3.4068 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 5.0453 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 23 2 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 20 2 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
4.2 InChl
InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)/b20-9+
4.3 InChlKey
CYNLZIBKERMMOA-AWQFTUOYSA-N
4.4 Canonical SMILES
CC(C)(C)NC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)NC(=S)N/N=C/C1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)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
