3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
3.8294 3.0591 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 -2.1016 -1.1366 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8127 0.9837 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6001 -0.5881 2.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7589 -1.0289 0.5224 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6465 0.8840 -1.0437 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 -0.3907 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 -1.4308 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 0.7699 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -0.7900 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 1.4052 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 0.3704 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 -0.2553 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 -0.9075 1.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9641 -0.4335 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 -1.3571 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 0.9270 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 1.3639 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 -0.9201 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4065 0.4403 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -0.0011 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 -2.2195 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 -1.9180 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 0.4115 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 1.5509 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 -0.4362 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 -1.5410 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0593 2.1946 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 1.9057 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1503 -0.0154 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 -1.9653 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 -0.1998 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 0.7658 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 -2.0001 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1467 1.7162 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 -0.8690 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 -2.4177 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 1.6482 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8673 1.8709 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3073 0.2127 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 35 1 0 0 0 0
4 14 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]cyclohexan-1-ol
4.2 InChl
InChI=1S/C14H20Cl2N2O2/c15-11-5-8(6-12(16)14(11)17)13(20)7-18-9-1-3-10(19)4-2-9/h5-6,9-10,13,18-20H,1-4,7,17H2
4.3 InChlKey
DKFLKXDTRUWFDL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1NCC(C2=CC(=C(C(=C2)Cl)N)Cl)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
