3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
1.9300 -2.7518 2.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6694 1.1305 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 0.1866 -1.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -2.0345 0.5939 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6663 -0.7662 -0.8618 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 -2.2756 -1.6789 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1383 -1.2105 -1.5371 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6599 -2.3100 -2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 -0.9074 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0162 -2.6068 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5051 0.1619 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 -1.4406 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2790 -1.0665 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 -2.2278 1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 1.1123 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 -1.2464 2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 -1.7743 2.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 -0.4624 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 2.1508 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5779 0.9093 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 -1.2534 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 1.9155 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4712 3.3664 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 1.4481 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 2.9025 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6527 4.3535 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 0.5754 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 4.1214 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 -3.0358 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1413 -1.2197 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 -3.2917 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -2.1427 -3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 -0.8817 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 -0.7400 -3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 -3.6958 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 -2.3392 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 0.3509 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 0.9705 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 -0.9233 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 -1.8987 3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 1.5752 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -2.3336 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 0.9755 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 3.5565 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8239 2.5174 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3567 2.7219 2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 5.3025 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 0.9453 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 4.8897 1.5620 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 9 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 21 1 0 0 0 0
5 27 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-benzoyl-3-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C23H21N3O2/c27-21-9-8-20(18-7-4-10-24-12-18)22-19-11-16(14-26(21)22)13-25(15-19)23(28)17-5-2-1-3-6-17/h1-10,12,16,19H,11,13-15H2/t16-,19+/m0/s1
4.3 InChlKey
FBQLQUTWBHDBII-QFBILLFUSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=C(C=CC(=O)N3C2)C4=CN=CC=C4)C(=O)C5=CC=CC=C5
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
