3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
3.7603 -2.0174 1.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 1.6969 0.3811 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9059 -0.6272 0.1902 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -1.0513 -0.1213 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2181 1.9151 0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9488 0.8351 -1.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1242 1.7673 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 2.5049 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 1.4612 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5559 0.5485 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -0.5309 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 2.3141 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 -1.6373 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -1.8630 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6805 1.4249 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8756 -2.9279 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 -3.0625 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 0.0654 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 1.9744 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 -0.7595 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 1.1497 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 -0.2173 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9217 -0.7230 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1949 -2.2401 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0261 2.6139 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 0.7359 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 1.3614 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 2.7440 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 2.5793 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 3.5285 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 2.4070 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 0.7881 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 0.3747 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 0.5483 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 3.3028 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 2.4636 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 -1.5896 -2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4498 -3.7908 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 -4.0296 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 -0.3769 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 3.0380 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5873 -1.8208 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 1.6060 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4117 -0.3749 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6228 0.0480 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5111 -1.6003 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2317 -2.5857 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0079 -2.0484 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 -3.0580 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C20H25N3O/c1-21(2)18-8-6-15(7-9-18)11-22-12-16-10-17(14-22)19-4-3-5-20(24)23(19)13-16/h3-9,16-17H,10-14H2,1-2H3/t16-,17+/m0/s1
4.3 InChlKey
IFEGMVNNBXBGLG-DLBZAZTESA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)CN2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3
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
