3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
2.7535 -3.9542 -0.3262 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -0.2119 -0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 0.4171 -0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 -0.7094 1.8421 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 0.1513 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 -3.4026 2.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1972 2.1706 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6921 2.5529 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0028 2.9443 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 3.6419 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 0.6664 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 -0.9333 -0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8532 4.7892 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -1.0210 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 -1.5412 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 -0.3993 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -1.7204 -2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -0.4592 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 -1.1710 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0255 -1.7964 -2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5020 -2.8640 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 -1.2316 -2.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 0.0690 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -0.6035 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0073 0.7488 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 -1.2481 3.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4796 -2.5709 3.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7730 1.7781 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1898 0.3765 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7212 2.4353 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1378 1.0335 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9036 2.0629 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 2.6555 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 2.8701 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3871 1.8079 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 2.3365 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 3.5535 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -1.4955 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 1.2025 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3699 5.4258 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8022 5.0941 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 0.1586 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0739 -2.2100 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 -2.3462 -3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -1.7698 -3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4251 -0.6559 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 -0.5802 3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6131 -3.0029 4.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 2.0879 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 -0.4258 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 3.2376 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 0.7432 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6418 2.5745 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 15 2 0 0 0 0
4 26 1 0 0 0 0
5 18 1 0 0 0 0
5 23 2 0 0 0 0
6 21 2 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3-chloropyrazin-2-yl)-(2-phenylquinolin-7-yl)methyl]-3-methylidenecyclobutane-1-carboxamide
4.2 InChl
InChI=1S/C26H21ClN4O/c1-16-13-20(14-16)26(32)31-23(24-25(27)29-12-11-28-24)19-8-7-18-9-10-21(30-22(18)15-19)17-5-3-2-4-6-17/h2-12,15,20,23H,1,13-14H2,(H,31,32)
4.3 InChlKey
FINPDKQWUZMKLI-UHFFFAOYSA-N
4.4 Canonical SMILES
C=C1CC(C1)C(=O)NC(C2=CC3=C(C=C2)C=CC(=N3)C4=CC=CC=C4)C5=NC=CN=C5Cl
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
