3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
0.8721 -2.1777 -3.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 2.2837 -4.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 2.7660 2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5321 0.1624 -3.3886 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 0.5070 2.9932 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 -1.7978 4.5404 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -1.1246 -5.3302 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6751 0.3560 -5.7280 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2862 -1.8320 -6.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5384 0.3126 -6.6879 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2712 -1.0185 -7.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6328 -1.3816 -5.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 -0.0967 -5.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -1.1436 -3.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 1.0875 -4.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 0.5182 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7564 1.7865 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 -0.4051 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 2.1316 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 -0.0599 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 1.2084 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 1.5694 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1299 0.5546 4.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0341 -0.6143 5.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1368 -0.5129 6.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 1.7992 5.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 0.7388 7.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 1.8918 6.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0407 -1.6893 7.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 -2.9101 6.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2388 -2.9096 5.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 -1.4907 -5.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 0.7358 -6.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -2.9103 -6.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 1.1766 -7.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 -1.0461 -7.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 -1.3040 -8.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3164 -1.9699 -4.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 0.5439 -5.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 2.5190 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 -1.3839 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 3.1204 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -0.7946 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 -0.4297 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 2.7380 4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 0.8224 8.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 2.8563 6.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 -1.6606 8.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2269 -3.8294 7.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3878 -3.8342 4.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 22 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 24 1 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylbenzamide
4.2 InChl
InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+
4.3 InChlKey
ZGSXEXBYLJIOGF-ALFLXDJESA-N
4.4 Canonical SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6
4.5 lsomeric SMILES
C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6
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
