3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
0.2550 -2.0047 0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 -0.6706 -1.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 1.0936 0.8472 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -0.4449 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5819 -0.2647 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 0.0425 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5152 1.7978 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2234 -0.9852 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 -0.6792 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1612 1.0681 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 -0.5013 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 1.2445 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 1.5499 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -1.1392 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0861 -1.1590 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1190 -0.3695 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4884 -0.7599 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6965 0.7434 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 0.0010 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 1.4371 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1747 -0.6522 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 -0.1275 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 2.8726 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -0.8415 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -2.0662 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3023 -1.7543 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 -0.3180 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 1.5084 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 1.2552 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5193 -1.5732 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3103 -0.0076 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 1.7692 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 1.4286 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 1.9538 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 2.0800 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 0.0548 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -1.1008 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 -2.2192 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 -1.6277 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 1.0714 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7751 -0.2576 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 2.3169 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 19 2 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
4.2 InChl
InChI=1S/C17H22N2O/c20-16(19-11-12-1-3-18-4-2-12)17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15H,5-11H2,(H,19,20)
4.3 InChlKey
GYWQBPYNAGLBSC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4
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
