3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.8794 -2.4646 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 -1.1889 -1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 1.0970 -0.4525 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6122 -0.1063 0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0205 1.8400 -0.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0686 -0.1423 0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9241 0.6740 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 0.9574 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 2.1343 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 1.8666 0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5366 -1.2993 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 1.0606 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 3.1732 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 0.2441 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5428 1.1608 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4310 -3.6598 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -0.4977 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 0.4188 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -0.4105 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 -4.8574 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 -1.0537 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0584 2.6580 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -0.1773 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6101 0.1607 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 0.9489 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 0.7937 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 3.1023 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0927 2.1580 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 3.6944 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2858 3.8712 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 3.0231 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 0.1980 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 1.7746 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8537 -3.7088 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -3.6517 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -1.1344 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 0.4825 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 -0.9870 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -5.7907 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 -4.8127 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -4.8684 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
4.2 InChl
InChI=1S/C17H21NO2/c1-3-20-17(19)16-14-9-10-15(11-14)18(16)12(2)13-7-5-4-6-8-13/h4-10,12,14-16H,3,11H2,1-2H3/t12-,14+,15-,16+/m1/s1
4.3 InChlKey
WPVULUCPUMGINO-BVUBDWEXSA-N
4.4 Canonical SMILES
CCOC(=O)C1C2CC(N1C(C)C3=CC=CC=C3)C=C2
4.5 lsomeric SMILES
CCOC(=O)[C@@H]1[C@@H]2C[C@H](N1[C@H](C)C3=CC=CC=C3)C=C2
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
