3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.5348 2.8436 0.6274 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 1.2884 2.7646 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8120 0.1558 -1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9896 -1.4539 0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 -0.4823 -0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -1.5417 -0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7564 -0.7411 -1.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 -0.2763 -1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -3.2709 1.9115 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 -1.2692 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -1.1291 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 -0.1796 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -1.2935 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 -1.9234 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 -0.0123 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 -1.6393 -0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5270 -2.0398 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4919 -2.7728 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 1.1868 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 -2.8891 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 -2.5922 -2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5821 1.6692 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2210 1.8799 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 0.5052 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0810 2.8869 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9954 -0.2408 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4524 0.9477 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0344 2.4594 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 2.8570 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 1.6663 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 2.4617 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4224 1.2708 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 1.6686 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 -0.9677 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 -2.2162 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 -1.7859 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -0.0977 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 0.7883 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -0.1181 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -2.3458 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2291 -0.9982 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 -1.6560 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 -3.1133 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 1.7748 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -3.2964 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 0.0833 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0415 -2.5919 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 -3.6198 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 -2.2975 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2854 1.8032 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 2.2270 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9018 2.6078 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0432 3.0086 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8277 3.8736 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6351 -0.8409 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 1.3050 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 3.4728 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 1.3529 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6997 0.6523 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 33 1 0 0 0 0
3 24 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 14 2 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 26 2 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
8 46 1 0 0 0 0
9 18 2 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 27 2 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-difluorophenyl)-N-[(1S)-1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrazin-2-yl]ethyl]propanamide
4.2 InChl
InChI=1S/C24H26F2N6O/c1-17(29-24(33)8-6-18-5-7-19(25)20(26)14-18)21-15-27-16-23(30-21)32-12-10-31(11-13-32)22-4-2-3-9-28-22/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,29,33)/t17-/m0/s1
4.3 InChlKey
WQYZERNSONBUCW-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(C1=CN=CC(=N1)N2CCN(CC2)C3=CC=CC=N3)NC(=O)CCC4=CC(=C(C=C4)F)F
4.5 lsomeric SMILES
C[C@@H](C1=CN=CC(=N1)N2CCN(CC2)C3=CC=CC=N3)NC(=O)CCC4=CC(=C(C=C4)F)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
