3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
-4.8641 0.1037 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7758 2.0250 0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8954 0.4407 1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1729 -2.1036 0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0590 1.8878 -0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 0.4973 -0.9607 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 0.5193 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1389 -2.0603 1.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 0.6108 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 1.0749 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -0.0590 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 0.4037 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8221 1.1402 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 -0.1216 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 0.2903 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6413 0.7720 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 0.7719 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 -0.9919 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9866 -0.0286 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2022 -1.7926 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1307 -1.3108 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 0.7771 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 2.1246 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2041 -0.0245 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0259 1.1345 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2459 -3.4004 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4834 0.4630 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0869 -1.2807 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5906 -0.3096 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3666 -1.5531 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 1.6635 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 0.1169 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 0.9228 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 2.1578 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 -1.1420 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3627 0.0931 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 0.8957 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 -0.6497 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 2.1541 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 1.2721 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 -0.2928 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 -1.1149 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 1.7191 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 0.9869 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 -1.3789 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2508 -2.7763 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 2.9498 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5941 2.3619 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 1.2131 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6503 1.4526 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7104 2.0225 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6165 0.4770 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 -4.0184 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 -3.3433 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1339 -3.8915 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6367 1.4414 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 -1.7371 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5972 0.0500 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1967 -2.1945 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 28 1 0 0 0 0
8 30 2 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
22 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl pyridine-3-carboxylate
4.2 InChl
InChI=1S/C22H29N3O5/c1-27-19-7-6-18(20(28-2)21(19)29-3)16-25-11-9-24(10-12-25)13-14-30-22(26)17-5-4-8-23-15-17/h4-8,15H,9-14,16H2,1-3H3
4.3 InChlKey
AGVJLPKGBKSLKF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C=C1)CN2CCN(CC2)CCOC(=O)C3=CN=CC=C3)OC)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
