3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.3189 -4.1288 1.5110 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 4.8505 2.2475 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 -0.0722 -1.0571 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 -1.0477 -0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 -2.0580 0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 0.4751 -0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 -0.0221 -0.6899 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9615 -2.1835 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 1.0552 -1.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1760 2.0621 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 1.6257 -2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -1.1042 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 2.8054 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 2.2610 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3776 -2.1292 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 -2.0699 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 3.7474 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 3.2029 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7170 -3.1628 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -3.1402 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 -1.1527 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4799 3.9460 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 -0.2981 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 -1.3757 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 0.0729 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 -2.1591 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 0.6801 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 0.0340 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3639 2.0153 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 2.4464 -3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 0.8524 -3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6464 2.6616 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9299 1.7151 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 4.3261 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 3.3612 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -3.9926 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 -2.8770 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5707 -2.2009 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 1.3511 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4651 0.1495 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3368 1.0372 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7905 -0.6737 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 12 2 0 0 0 0
4 16 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 21 2 0 0 0 0
8 26 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
4.2 InChl
InChI=1S/C18H16F2N6/c1-10-7-16(26-25-10)23-18-15(20)8-13(9-21)17(24-18)22-11(2)12-3-5-14(19)6-4-12/h3-8,11H,1-2H3,(H3,22,23,24,25,26)/t11-/m0/s1
4.3 InChlKey
SUNXHXDJOIXABJ-NSHDSACASA-N
4.4 Canonical SMILES
CC1=CC(=NN1)NC2=C(C=C(C(=N2)NC(C)C3=CC=C(C=C3)F)C#N)F
4.5 lsomeric SMILES
CC1=CC(=NN1)NC2=C(C=C(C(=N2)N[C@@H](C)C3=CC=C(C=C3)F)C#N)F
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
