3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
3.8603 -0.8296 2.2377 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 2.8590 -1.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -1.2157 1.0481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3695 2.2340 0.8953 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 1.3879 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5322 -1.9534 -0.8921 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 0.2439 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 -0.1488 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9008 -0.6264 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5763 -1.5253 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 0.4918 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 1.3323 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 1.5674 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1663 -0.7314 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2688 1.9831 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4536 -2.5256 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 2.2600 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0543 -1.7266 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7011 -2.6093 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 2.8933 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0611 1.9961 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 0.9739 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 0.4046 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 2.1601 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -0.3988 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.1585 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 -1.7684 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5751 0.1943 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3067 -2.4945 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6347 -0.6196 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 -3.9666 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8124 -1.7059 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8300 0.1177 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2404 1.6688 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4565 -0.0503 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 2.8230 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1790 -3.2136 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0299 -1.8102 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4054 -3.3752 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9175 3.2001 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 3.8075 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 1.7807 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8601 0.8041 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 2.9387 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 -2.2612 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7316 1.2587 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6264 -0.2061 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4749 -4.1777 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1525 -4.4021 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8509 -4.4594 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 17 2 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 24 2 0 0 0 0
6 29 2 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 31 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[5-fluoro-6-(2-methylpyridin-4-yl)pyridin-3-yl]methyl]-9H-carbazole-2-carboxamide
4.2 InChl
InChI=1S/C25H19FN4O/c1-15-10-17(8-9-27-15)24-21(26)11-16(13-28-24)14-29-25(31)18-6-7-20-19-4-2-3-5-22(19)30-23(20)12-18/h2-13,30H,14H2,1H3,(H,29,31)
4.3 InChlKey
GOMFFTZBKYVUOE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=CC(=C1)C2=C(C=C(C=N2)CNC(=O)C3=CC4=C(C=C3)C5=CC=CC=C5N4)F
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
