3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.8668 0.3581 1.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3014 -0.5178 0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 0.5649 -0.1258 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.9142 -1.1226 -0.5951 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2620 -1.2299 -0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8505 -0.1385 -0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 1.4160 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 1.5013 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6289 -0.8169 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 0.5879 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 0.1625 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1301 -0.9084 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 -0.2030 0.6631 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3681 0.0016 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1725 1.1992 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 -0.1890 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 0.7232 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0816 -0.3721 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 -1.3901 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2389 1.0249 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 -1.3769 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6111 1.0380 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3022 -0.1629 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7077 -0.1494 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7549 1.0285 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 2.4335 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 1.9474 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 2.1728 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 -1.3594 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 -1.3563 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 0.1973 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 1.6361 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 -1.8817 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 -1.2470 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5848 1.8777 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 1.7378 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0717 1.5527 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 0.3179 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 -0.0572 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 -2.3423 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 1.9698 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6528 -2.0449 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 -2.3212 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1290 1.9922 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 14 2 0 0 0 0
5 18 1 0 0 0 0
5 42 1 0 0 0 0
6 24 3 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-hydroxy-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
4.2 InChl
InChI=1S/C18H20N4O2/c19-11-13-1-3-15(4-2-13)17(23)12-22-9-7-14(8-10-22)16-5-6-18(24)21-20-16/h1-4,7,17,23H,5-6,8-10,12H2,(H,21,24)
4.3 InChlKey
BPEKLIDKLJZYOX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NN=C1C2=CCN(CC2)CC(C3=CC=C(C=C3)C#N)O
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
