3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
3.9388 0.5874 -0.2888 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4175 0.9301 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 3.3572 1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 0.5132 0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 2.1596 -0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3790 -0.0672 -1.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1907 -0.0418 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 1.0767 0.6199 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -1.3818 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -1.9953 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 -2.3504 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 -3.3599 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9153 -3.7146 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 -4.3153 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4060 -0.0661 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 0.0494 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2051 1.3479 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 2.3488 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 2.4514 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4975 1.3836 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4309 1.0872 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2192 -1.2781 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -2.1227 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3474 -1.3320 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 -1.9322 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5588 -2.5004 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.2346 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 -3.7931 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5908 -4.3963 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 -3.6107 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 -4.5522 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 -5.2591 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -0.8119 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 3.4351 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 1.0097 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8999 2.3998 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2520 0.7639 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1470 0.6294 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 2.1593 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 2.4676 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 -0.2240 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
4 21 1 0 0 0 0
5 40 1 0 0 0 0
6 41 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-cyclohexyl-4-methyl-6-oxopyridin-1-yl)oxymethyl dihydrogen phosphate
4.2 InChl
InChI=1S/C13H20NO6P/c1-10-7-12(11-5-3-2-4-6-11)14(13(15)8-10)19-9-20-21(16,17)18/h7-8,11H,2-6,9H2,1H3,(H2,16,17,18)
4.3 InChlKey
NTKBXPWLNROYPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)N(C(=C1)C2CCCCC2)OCOP(=O)(O)O
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
