3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
4.3425 -1.0689 1.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1480 2.5549 -1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9930 1.3225 0.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 3.2522 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 -2.8637 -1.1887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 -3.0022 -1.3333 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 -1.0120 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2707 -0.4083 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 -0.8843 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1759 -0.3106 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 0.7967 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1971 -1.0320 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 -2.2736 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 -0.4505 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 1.3780 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.1807 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 0.7543 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 -2.1517 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 1.2132 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7727 -0.8956 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 1.8921 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9422 -0.2167 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9776 1.1772 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 -2.2971 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 3.7544 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 0.9524 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 0.6663 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 1.2908 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 -1.9569 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 -2.6645 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 1.8040 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7820 -1.9797 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -2.4904 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -3.9269 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8236 -0.7726 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8944 1.6941 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7681 -2.6507 2.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -3.0702 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0828 -2.1532 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 3.8195 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 3.7996 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 4.6041 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2312 -0.1238 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 1.2358 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9469 1.4852 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7627 3.5533 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 46 1 0 0 0 0
5 13 1 0 0 0 0
5 18 2 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
4.2 InChl
InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
4.3 InChlKey
CJLMANFTWLNAKC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(N=CC(=C2)C3=CC(=CC=C3)O)N
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
