3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
1.3241 -3.3331 -0.7639 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 -0.3178 1.7604 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 1.3886 -1.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2253 -0.7913 -1.8070 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1411 1.3612 -1.2312 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -0.6713 0.1094 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 -2.0359 -0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2420 1.0175 -1.2343 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -1.2033 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 0.0581 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -1.8682 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3738 0.2854 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 -1.5306 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 -1.7021 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6060 1.0481 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3843 2.1840 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 -0.4507 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 -2.2852 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 -0.9781 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1096 2.2815 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3431 -0.1624 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 0.4239 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 3.2707 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 0.4757 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 0.9507 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 0.0411 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8389 0.0942 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 0.5864 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5228 1.8629 -3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 -1.6197 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 -2.9580 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -2.6227 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6740 -0.8968 -2.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 0.9300 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 0.1712 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7267 3.1555 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7629 0.6871 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9956 0.3316 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 1.3813 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -1.2782 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2634 3.0980 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5730 4.2481 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 3.3211 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 -0.3429 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1892 0.6484 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 1.0699 -3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 2.7363 -2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 2.1724 -3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 27 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 20 2 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 19 2 0 0 0 0
8 25 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
19 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
4.2 InChl
InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
4.3 InChlKey
NSMOZFXKTHCPTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(NC=C2CC3=C(N=C(C=C3)NCC4=C(N=CC(=C4)F)OC)F)N=C1
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
