3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.7041 1.2638 0.5662 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4011 -0.3649 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7179 -0.6711 0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 0.7357 0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 -0.1600 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6126 -0.7924 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 -0.1611 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5536 0.4860 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0071 -0.7788 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9201 -1.4895 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9480 0.4994 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6747 -0.1329 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 0.9330 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 0.3281 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9377 1.9724 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 -0.0873 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 1.6608 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 -1.2515 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 -1.5920 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6294 -0.7700 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2073 0.3721 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -0.1321 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 -1.0987 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0014 0.9844 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5890 -1.2667 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 -0.8148 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 -2.3606 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6357 -1.8557 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4680 1.0025 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7605 -0.1223 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 3.0108 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0087 2.4613 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 -1.8931 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9505 -2.4950 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6824 -1.0153 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9242 1.0466 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 3 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2-methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine
4.2 InChl
InChI=1S/C17H15N3S/c1-13-6-2-3-7-14(13)12-21-17-10-9-16(19-20-17)15-8-4-5-11-18-15/h2-11H,12H2,1H3
4.3 InChlKey
DUUQLWDHNYFUPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1CSC2=NN=C(C=C2)C3=CC=CC=N3
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
