3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.3248 -3.6203 2.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4782 0.2489 1.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 -0.6907 -1.1033 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.4605 -2.1075 0.4707 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 0.9140 0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 -2.6445 -1.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5563 -0.4871 -1.4470 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5560 -1.7185 -2.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 -1.9378 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 0.2047 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 -0.0233 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -3.1005 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 -0.8558 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 1.2202 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3323 -0.9907 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 1.8825 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 -0.2849 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 -0.0257 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 -2.5338 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -0.4294 2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 -1.5947 2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 1.2884 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 1.0785 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 2.4151 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3691 1.3891 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5369 2.3602 1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 3.6544 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 2.6283 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 3.7610 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 -3.5301 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 0.2009 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 -2.2159 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3545 -1.4324 -3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 -2.6673 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -1.7488 -2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 0.5588 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 1.0868 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3850 0.2968 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5820 -3.9126 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 -3.5378 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9745 0.9472 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 1.9864 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -1.8259 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 -1.4052 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 2.2621 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 2.7395 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4660 -0.9770 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 0.0348 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3670 0.2536 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 -1.8861 3.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 2.3503 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0080 0.5149 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 3.2215 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3452 2.3769 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 2.4218 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 4.5365 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8371 2.7115 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4038 4.7259 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 23 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 28 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-(1-acetylpiperidin-4-yl)-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C24H29N3O2/c1-17(28)25-11-9-21(10-12-25)26-14-18-13-20(16-26)24-22(19-5-3-2-4-6-19)7-8-23(29)27(24)15-18/h2-8,18,20-21H,9-16H2,1H3/t18-,20+/m0/s1
4.3 InChlKey
ZOTWLHQQRTZVRK-AZUAARDMSA-N
4.4 Canonical SMILES
CC(=O)N1CCC(CC1)N2C[C@@H]3C[C@H](C2)C4=C(C=CC(=O)N4C3)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
