3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
2.7967 0.0104 -0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 0.0101 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 -0.0022 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 1.2621 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 -1.2684 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -0.0038 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 1.2582 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 -1.2663 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 -0.0045 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 1.3381 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 2.1562 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -2.1600 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -1.3446 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -0.0096 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8809 1.3417 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 2.1458 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 -2.1522 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8811 -1.3498 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 0.8733 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 0.0160 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 0.8137 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 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
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-aminocyclohexan-1-ol
4.2 InChl
InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2
4.3 InChlKey
IMLXLGZJLAOKJN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1N)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