3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-3.8851 -0.5866 2.8239 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1393 -2.6484 -0.0287 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0502 0.2423 2.6740 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -3.4358 -1.1677 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 1.0844 2.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 1.4844 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4433 3.8193 -0.8106 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 1.0385 -1.1388 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2300 0.6128 -1.8862 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 1.8774 -0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7582 0.9260 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 3.3381 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6877 -0.5208 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 1.1172 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 0.7154 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4833 0.2195 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 -1.3268 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6755 -1.0504 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 0.6577 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6279 0.0603 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 -0.0413 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 -2.6623 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6101 -2.3858 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3376 -1.0848 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 -3.1918 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 2.4263 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 -0.6849 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 1.8164 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 1.2104 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 1.0160 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 3.9780 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 3.4424 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 1.4855 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 -0.9287 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 -0.4316 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 0.9100 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9348 3.7567 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 4.8072 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3785 -2.7979 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5058 -4.2314 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 2.7852 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 3.0153 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 2.4998 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 -1.2814 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 14 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)thiophene-2-carboxamide
4.2 InChl
InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26)/t12-/m0/s1
4.3 InChlKey
AFJRDFWMXUECEW-LBPRGKRZSA-N
4.4 Canonical SMILES
CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)NC(CC3=CC(=CC=C3)F)CN)Cl
4.5 lsomeric SMILES
CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)N[C@@H](CC3=CC(=CC=C3)F)CN)Cl
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
