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
-2.8485 0.8389 -2.6941 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4660 2.0945 -0.6177 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 -2.9562 -1.7509 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2782 -4.2470 0.2660 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 1.1477 -0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 1.1296 2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 1.7923 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5729 4.0965 0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 -1.3854 0.6642 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7590 -1.5647 0.7243 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 2.1491 0.2883 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0329 1.2887 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2257 3.6516 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8308 -0.1943 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 1.3068 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 0.9622 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -0.9048 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 -0.8529 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 0.3361 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 0.4647 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0582 -0.1525 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 0.7644 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 -2.2739 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 -2.2218 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 0.5216 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 -2.9325 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 -2.4626 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2421 -0.3964 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1948 1.9578 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 1.5098 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0652 1.5431 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 3.8846 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 4.2236 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3637 1.9014 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -0.4058 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1754 -0.3095 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 0.2259 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 5.1064 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7561 3.9137 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8416 -2.7348 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -2.2360 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1180 -3.3987 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 -2.5486 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 -0.2673 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
10 28 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
16 20 2 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 28 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-5-chloro-4-(4-chloro-2-methylpyrazol-3-yl)furan-2-carboxamide
4.2 InChl
InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1
4.3 InChlKey
AXTAPYRUEKNRBA-JTQLQIEISA-N
4.4 Canonical SMILES
CN1C(=C(C=N1)Cl)C2=C(OC(=C2)C(=O)NC(CC3=CC(=C(C=C3)F)F)CN)Cl
4.5 lsomeric SMILES
CN1C(=C(C=N1)Cl)C2=C(OC(=C2)C(=O)N[C@@H](CC3=CC(=C(C=C3)F)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
