3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
4.7521 -0.3615 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7589 4.5892 0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 -1.2646 0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6319 -2.9866 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -1.8598 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6746 -0.9352 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -1.4725 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 0.4930 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4232 -1.2860 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 1.1793 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 -0.9120 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 2.5555 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 -3.2093 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4234 -1.2850 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 1.1832 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 -0.7245 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 3.2455 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 -0.9110 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 2.5593 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3158 -3.5875 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 -2.5857 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -0.7192 -2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 3.2738 -2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3596 -0.1917 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6567 5.2134 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8993 -1.4326 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4125 0.6406 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 -3.9793 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 -1.4264 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 0.6620 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 -0.7838 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 3.0273 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5849 -4.6388 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 0.3050 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -0.8909 -3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 -1.4199 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0133 3.7386 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 2.5981 -3.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 4.0482 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8706 -3.8773 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 -2.2510 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4014 0.0972 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 0.6246 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3812 -1.1299 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 6.2796 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 5.1364 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2032 4.8382 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 6 1 0 0 0 0
3 21 2 0 0 0 0
4 21 1 0 0 0 0
4 40 1 0 0 0 0
4 41 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 16 2 0 0 0 0
11 22 1 0 0 0 0
12 17 2 0 0 0 0
12 23 1 0 0 0 0
13 20 2 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-bis(4-methoxy-3-methylphenyl)pyridin-2-amine
4.2 InChl
InChI=1S/C21H22N2O2/c1-13-11-15(5-8-18(13)24-3)17-7-10-20(22)23-21(17)16-6-9-19(25-4)14(2)12-16/h5-12H,1-4H3,(H2,22,23)
4.3 InChlKey
AUHCLHXXUVPUBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2=C(N=C(C=C2)N)C3=CC(=C(C=C3)OC)C)OC
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
