3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-0.1414 0.6058 -1.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 1.0127 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9343 1.1530 -0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4710 0.0940 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 -0.2458 -0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9595 -0.0191 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 1.4745 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 -0.9255 1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 -0.1711 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 -1.1848 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.0458 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 -1.2980 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 1.0183 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 -1.2572 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 -1.1992 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5474 -0.1409 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 0.0377 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 -1.2634 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 1.5010 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 2.2799 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 1.7181 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2816 -1.9615 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8126 -0.8067 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 -0.7953 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 -2.0518 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 1.9976 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 0.3778 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 -2.2541 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 1.9345 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1775 -2.1596 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 -2.0631 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6031 -0.1465 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 0.1677 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 16 2 0 0 0 0
3 13 1 0 0 0 0
3 17 2 0 0 0 0
4 5 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
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-1,2-dipyridin-3-ylpropan-1-ol
4.2 InChl
InChI=1S/C14H16N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10,13,17H,1-2H3
4.3 InChlKey
DDFNHFXLQJLFSX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CN=CC=C1)C(C2=CN=CC=C2)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
