3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-2.9468 1.5072 1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 -1.2637 2.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 0.7713 -0.0466 N 0 0 1 0 0 0 0 0 0 0 0 0
0.8414 1.7234 -0.0637 N 0 0 3 0 0 0 0 0 0 0 0 0
3.6013 -1.2600 -1.1827 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8361 1.4437 -1.2214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9517 2.4795 0.5346 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7387 2.8916 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 1.4501 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 1.0570 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -0.5504 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 1.6150 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2087 -1.0840 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 0.8933 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -2.4328 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -2.5677 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 0.8806 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -3.1958 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 0.0471 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3981 -0.9895 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 0.3103 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -1.7629 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2650 -0.4633 -1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 -1.4999 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 1.3107 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 3.2982 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 3.3380 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1765 3.5439 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 1.9438 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 0.7855 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 1.4777 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -0.0245 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5373 2.1969 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 -0.5016 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 0.2996 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 -2.8878 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 -3.1183 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -4.2485 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 1.1182 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8707 -2.5739 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6036 -0.2577 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6328 -2.1019 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5008 -2.0136 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 20 1 0 0 0 0
2 43 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
4.3 InChlKey
INAICWLVUAKEPB-QSTFCLMHSA-N
4.4 Canonical SMILES
C1C2CN(C1CN2C3=CC=CC=N3)C=CC(=O)C4=CC=CC=C4O
4.5 lsomeric SMILES
C1[C@@H]2CN([C@H]1CN2C3=CC=CC=N3)/C=C/C(=O)C4=CC=CC=C4O
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
