3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-0.9644 0.8336 1.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 -0.1432 -2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 -2.5428 -0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 -0.2122 -0.3166 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5113 0.7902 0.4405 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8984 0.2809 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 2.2173 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 1.6904 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1360 2.6772 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 -1.6254 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 0.3698 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6169 0.3044 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 0.0522 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 -0.0786 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 -0.3310 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 -3.8866 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6423 -0.3962 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -0.2757 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -0.3805 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3213 0.2642 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 2.9358 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 2.2733 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 2.0196 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 1.6814 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2024 3.6636 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5042 2.7945 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 -1.6034 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 -1.9867 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5614 1.6058 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 -2.5722 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0983 0.5419 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1722 0.0849 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 -0.5800 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7772 -4.5509 -0.5827 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -4.2942 0.0822 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6038 -3.8974 1.0480 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6862 -0.6964 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5146 -0.4249 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
M ISO 3 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,2R)-1-hydroxy-2-[(trideuteriomethylamino)methyl]cyclohexyl]phenol
4.2 InChl
InChI=1S/C14H21NO2/c1-15-10-12-5-2-3-8-14(12,17)11-6-4-7-13(16)9-11/h4,6-7,9,12,15-17H,2-3,5,8,10H2,1H3/t12-,14+/m1/s1/i1D3
4.3 InChlKey
CJXNQQLTDXASSR-NTYUZJTFSA-N
4.4 Canonical SMILES
CNCC1CCCCC1(C2=CC(=CC=C2)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])NC[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)O)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
