3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
4.0193 0.7068 0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 0.8057 -0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4363 -0.1251 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 -0.0351 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -1.0864 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 1.4091 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0687 -0.1985 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 -1.2469 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 1.2416 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 -1.1567 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 1.3263 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 0.2803 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 -0.2881 0.3728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4183 -1.6331 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 -0.0888 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 -1.8857 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 2.3799 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3519 -1.1591 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 0.5829 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -1.2274 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -2.2417 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 2.0745 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 1.3230 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -1.0625 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -2.1339 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 2.1366 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 1.4638 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.3993 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 0.3375 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1756 -0.2408 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 -1.7462 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 -1.7567 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 -2.4838 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 0.6131 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 1.6261 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 35 1 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 9 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 14 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
14 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(1-adamantyl)ethyl]hydroxylamine
4.2 InChl
InChI=1S/C12H21NO/c1-8(13-14)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13-14H,2-7H2,1H3
4.3 InChlKey
MYRPSUXUTIGXBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C12CC3CC(C1)CC(C3)C2)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
