3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-4.7661 2.4838 -2.7601 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1665 1.9178 1.4961 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 -0.2686 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2041 0.0183 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 -2.4776 -0.2221 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 1.3392 -0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -2.2035 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -4.8271 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 1.7815 1.8170 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4259 1.9679 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 0.9089 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 2.7510 2.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 0.1641 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 1.1733 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 0.3864 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 -1.0613 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 -1.2256 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 1.2626 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 2.8473 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0292 -0.5992 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 1.5582 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4127 1.4366 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8109 3.0213 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0070 2.3159 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4987 -0.6099 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 -2.9813 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 -4.2700 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 -2.7606 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -4.0492 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 0.7730 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 2.8508 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 3.7932 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 2.6447 3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 2.5606 3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 2.1385 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6592 -1.8681 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 0.5773 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 3.4275 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 -1.6609 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 2.5653 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 0.8879 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 3.7090 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8380 -3.1664 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4053 -1.6789 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1691 -0.1463 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8693 -0.4568 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 -4.9069 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0829 -2.1368 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 -4.4960 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
5 43 1 0 0 0 0
6 21 2 0 0 0 0
7 26 2 0 0 0 0
7 28 1 0 0 0 0
8 27 2 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine
4.2 InChl
InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
4.3 InChlKey
UQTPDWDAYHAZNT-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)F)NC2=CC(=CC(=N2)NC3=NC=CN=C3)C4=CN(N=C4)C
4.5 lsomeric SMILES
C[C@@H](C1=CC=C(C=C1)F)NC2=CC(=CC(=N2)NC3=NC=CN=C3)C4=CN(N=C4)C
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
