3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.4671 0.3956 -1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 1.2131 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0489 -3.1823 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 0.1639 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 -0.8377 0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7026 1.5039 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -0.4004 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 2.5087 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 0.6101 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 1.9293 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 -2.2219 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 -0.2869 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 -0.0530 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1921 -0.0163 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 0.4511 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 0.4880 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -4.4541 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 0.7217 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0061 1.4672 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0364 -0.9909 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 1.3441 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 1.9789 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -1.2731 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 -0.7110 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 3.4103 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5506 2.8288 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 0.7899 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 0.1899 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 2.6493 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 1.7687 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 -2.1336 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -2.6344 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 1.0168 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1910 -3.3248 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 -0.2581 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -0.2367 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 0.6312 2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 0.6635 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -5.1539 0.1346 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9976 -4.9022 -0.2841 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2960 -4.3387 -1.3762 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0883 0.5459 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 2.2402 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0215 1.8570 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 33 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
M ISO 3 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(4-methoxyphenyl)-2-(trideuteriomethylamino)ethyl]cyclohexan-1-ol
4.2 InChl
InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3/i1D3
4.3 InChlKey
MKAFOJAJJMUXLW-FIBGUPNXSA-N
4.4 Canonical SMILES
CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])NCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
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
