3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-4.1770 4.4527 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 1.7620 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -0.9280 0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 -0.4555 -0.5025 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 -3.1210 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 -4.0141 -0.2213 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7655 1.8834 -2.7331 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 2.7531 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 2.1200 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 0.4051 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 4.1383 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 3.5409 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 -1.3651 0.9321 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3993 -1.3194 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 0.0339 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -1.8139 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 -0.2023 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -2.2397 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -2.0364 2.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 0.1370 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 -1.7559 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 -3.5764 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 0.5352 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 1.2136 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 -0.6631 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 1.6119 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -4.6307 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 1.9511 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 1.5834 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 2.7502 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 2.5235 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1113 1.4347 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3872 2.0524 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 4.2075 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 4.8934 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 3.6063 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7920 3.8532 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 -2.1352 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 0.7856 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 -0.1018 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 -1.4350 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -2.9922 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 -2.2566 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4805 -2.4057 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0654 0.3228 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9491 -1.6350 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -0.1798 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 -0.8168 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 2.1895 2.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3832 -4.4286 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8132 -4.6879 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5089 -5.6159 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6541 2.7941 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 10 2 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 16 2 0 0 0 0
6 22 2 0 0 0 0
7 29 3 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 39 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 44 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzonitrile
4.2 InChl
InChI=1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1
4.3 InChlKey
ILPWEAHQRAWJIU-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1C(C)NC2=NN=C(C3=CN=C(C=C32)N4CCOCC4)C)C#N
4.5 lsomeric SMILES
CC1=C(C=CC=C1[C@@H](C)NC2=NN=C(C3=CN=C(C=C32)N4CCOCC4)C)C#N
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
