3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-3.2525 0.2987 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 2.7418 1.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 -1.8254 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2559 0.7467 -0.8389 N 0 0 1 0 0 0 0 0 0 0 0 0
3.8635 0.0102 -0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 0.5233 1.5900 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 0.8602 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 1.9529 -0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9273 0.4179 -2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 0.9775 -1.9049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0497 2.3086 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 1.2523 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -0.4665 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 1.2842 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 -0.3999 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 1.7419 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 -0.7905 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -0.7043 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 -0.7755 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 0.4523 3.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0097 -2.0322 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 -1.9200 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 -0.2866 1.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 -3.2119 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 -3.1556 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 1.6447 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 2.8229 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -0.6560 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 0.9384 -2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 1.1109 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 2.7254 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 3.0285 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 0.5272 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4999 2.2390 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 -0.7186 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 -1.2831 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 2.0689 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 1.5286 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6285 0.3363 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 -1.3721 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 1.4292 3.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 0.1528 3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 -0.2514 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5212 -2.0786 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 -1.9286 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5453 -0.2284 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8397 0.6880 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1054 -0.9913 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8108 -4.1697 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 -4.0715 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,11S)-12-(1-acetylpiperidin-4-yl)-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
4.2 InChl
InChI=1S/C19H25N3O3/c1-13(23)21-9-7-14(8-10-21)22-12-15-11-17(22)19(24)20(2)16-5-3-4-6-18(16)25-15/h3-6,14-15,17H,7-12H2,1-2H3/t15-,17-/m0/s1
4.3 InChlKey
GQGQKWBUQVFQRW-RDJZCZTQSA-N
4.4 Canonical SMILES
CC(=O)N1CCC(CC1)N2C[C@@H]3C[C@H]2C(=O)N(C4=CC=CC=C4O3)C
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
