3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
3.0832 0.9880 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9784 -0.8325 0.4164 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 1.3769 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8273 -1.0685 0.2852 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6259 -0.4273 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9766 0.1385 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 0.2995 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 0.9298 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 -1.4812 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2786 1.4895 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 -0.9191 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 -0.2888 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4352 2.7259 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 -2.1242 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 -0.0846 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 -0.7218 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 0.2329 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 0.2118 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 0.6051 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 1.7127 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 0.8507 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 -1.6061 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 -2.4610 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 2.2544 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 1.8118 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 -0.6313 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7667 -1.8800 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6905 -1.2419 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 0.4486 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 2.6641 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 3.5020 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4557 3.0560 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8442 -1.8465 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 -3.1007 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7270 -2.2428 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 -1.7035 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 -0.2004 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 -0.6568 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 -1.7714 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dimethyl-1-adamantyl)acetamide
4.2 InChl
InChI=1S/C14H23NO/c1-10(16)15-14-6-11-4-12(2,8-14)7-13(3,5-11)9-14/h11H,4-9H2,1-3H3,(H,15,16)
4.3 InChlKey
WVIRSYCDAYUOMJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC12CC3CC(C1)(CC(C3)(C2)C)C
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
