3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.3740 -0.1859 -1.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5864 -1.8367 -0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 3.0556 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5411 -0.0631 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 0.7913 0.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8878 0.6294 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 -1.4648 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 -0.2308 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7070 -2.3184 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 -1.6144 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 2.2007 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 0.0861 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 -0.2752 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 -0.1988 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 -0.9210 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6272 -0.8445 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 4.3964 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3931 -1.2058 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 0.9249 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9908 0.8739 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 1.5607 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 -2.0194 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 -1.3852 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 0.2707 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 -0.3275 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -3.2714 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6299 -2.5680 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 -1.5190 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8597 -2.2240 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 2.1478 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 2.6938 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 -0.7402 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 2.6606 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 -0.0608 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 0.1045 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5277 -1.2002 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9778 -1.0516 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 5.0167 0.3603 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8293 4.3868 -1.2004 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3539 4.8745 0.0429 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7451 -1.9541 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 32 1 0 0 0 0
2 18 1 0 0 0 0
2 41 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
3 33 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 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 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 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
M ISO 3 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
4-[1-(1-hydroxycyclohexyl)-2-(trideuteriomethylamino)ethyl]phenol
4.2 InChl
InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3/i1D3
4.3 InChlKey
MMSWXJSQCAEDLK-FIBGUPNXSA-N
4.4 Canonical SMILES
CNCC(C1=CC=C(C=C1)O)C2(CCCCC2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])NCC(C1=CC=C(C=C1)O)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
