3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-2.2592 1.4236 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 -0.0113 -1.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3979 -1.0487 1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 -0.6826 -0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1832 -0.3507 1.0355 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3863 1.1502 0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 -0.2657 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.6881 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3694 0.4758 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 -0.0579 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -0.4592 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4234 0.8645 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 0.2298 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7425 0.1266 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 -0.4302 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 -1.4519 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0773 0.8420 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 -1.1740 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2623 0.1315 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 -0.7486 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7643 -1.0596 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 1.4729 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 1.1831 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2969 1.2631 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 0.9796 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2837 -0.5462 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 -0.8602 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 -0.9193 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -1.2651 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 1.6511 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3651 1.3700 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 -1.6481 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7827 -0.1523 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -2.4675 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4474 1.7098 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6366 -1.9545 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3071 0.4003 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0700 -1.9623 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 17 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-hydroxy-N-pyridin-3-yloctanediamide
4.2 InChl
InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)
4.3 InChlKey
PTJGLFIIZFVFJV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)NC(=O)CCCCCCC(=O)NO
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
