3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.9665 0.0544 -1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2649 -2.0856 1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7568 1.0268 1.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2352 -0.9799 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -1.0942 -0.5457 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1502 0.8431 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -0.9606 -0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8434 1.7450 -0.3689 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1368 -0.5515 -0.1905 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4547 -0.0453 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 -1.6114 0.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1861 -0.8386 -0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9219 0.2354 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 -0.4625 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 0.1449 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0536 1.2615 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7601 0.5775 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -1.7308 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4483 0.7635 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5206 0.3225 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4230 -0.6423 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6111 0.1849 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1816 1.0083 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1556 0.1406 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2866 1.7616 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2619 0.9327 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 0.1366 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 0.8810 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 -2.4635 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 -0.2204 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 -1.8334 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 0.6121 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 -0.6924 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0355 -1.4299 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 -0.5922 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7311 1.1979 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 -0.3507 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4076 1.4058 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 2.2326 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4203 1.5285 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6028 0.2366 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 -2.2765 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -2.4582 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 -1.3253 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7575 -0.5924 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3040 -0.6821 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5996 1.0315 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4849 0.2934 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7850 1.0754 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 -0.5008 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7679 2.4207 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7288 0.9294 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 44 1 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 45 1 0 0 0 0
8 25 2 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide
4.2 InChl
InChI=1S/C18H26N4O4/c1-12(23)22-8-4-14(5-9-22)21-15-11-26-16(17(15)24)10-20-18(25)13-2-6-19-7-3-13/h2-3,6-7,14-17,21,24H,4-5,8-11H2,1H3,(H,20,25)/t15-,16-,17+/m1/s1
4.3 InChlKey
YOSJOOICLNTFSJ-ZACQAIPSSA-N
4.4 Canonical SMILES
CC(=O)N1CCC(CC1)N[C@@H]2CO[C@@H]([C@H]2O)CNC(=O)C3=CC=NC=C3
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
