3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
3.6004 -3.4355 1.0865 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 2.0181 -1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 0.1666 -2.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6096 1.1503 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 -0.2040 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 -0.2539 0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6051 2.1959 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0079 1.9307 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6838 2.1443 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 1.1284 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9482 1.1043 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 0.0197 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4178 -0.0386 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3440 2.4296 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5303 0.8976 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4810 1.1969 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 0.1769 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 -1.2018 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 -0.8869 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -2.1091 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 -2.2662 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 -0.6987 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -0.0859 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 -0.3115 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 -3.2696 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 -0.9657 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 -0.7633 -1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1716 -0.0688 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 3.1707 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2773 0.9291 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5383 2.7194 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9949 3.0767 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7351 1.2857 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 0.4464 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7494 0.1086 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8436 -0.9928 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7347 3.2789 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5871 2.6030 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2531 2.4467 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 1.6830 3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8916 -0.0652 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4424 0.9212 2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8088 1.3675 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9489 0.2700 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8664 2.0188 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8059 1.1309 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 -1.3770 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5877 -0.5166 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 -3.5945 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -4.1343 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 -3.0063 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 -1.3237 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 -0.9697 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 0.3170 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 10 2 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
5 48 1 0 0 0 0
6 22 2 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
4.2 InChl
InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
4.3 InChlKey
KKYABQBFGDZVNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1F)C(=O)NC2CC2)C3=NC=C(C=C3)C(=O)NCC(C)(C)C
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
