3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
7.9692 -0.0927 -0.0896 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0532 0.0999 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 1.7582 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6558 -0.4436 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 -1.6784 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 -0.5103 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4122 -2.8994 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 0.8028 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 0.5655 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2817 -0.4768 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 -0.4939 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 0.7383 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 -1.6549 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 0.4081 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 0.5007 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 0.7216 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 0.1860 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9296 0.2787 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6476 0.1214 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 0.5677 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0840 1.0943 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4325 0.4070 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 1.3709 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 1.4360 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -1.3303 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 1.7062 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 1.6883 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 0.4543 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 0.6192 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5481 0.0628 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4427 0.2275 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 -1.4261 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 -3.7245 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 -2.9788 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9978 1.7031 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9770 1.7360 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2448 1.1391 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5263 -0.2208 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5469 -0.2530 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate
4.2 InChl
InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
4.3 InChlKey
JUUFBMODXQKSTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N
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
