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
-1.3484 0.5909 -1.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 2.2332 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 -2.8288 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5753 0.1845 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 -0.6636 0.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6802 1.4508 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -0.6328 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9158 2.2857 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1065 0.2085 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 1.4561 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -2.0057 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 0.1183 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 0.3938 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 0.5260 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 -4.0579 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 -3.1455 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 1.1101 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 1.2422 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 1.5342 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 -0.8778 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 2.1032 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 1.1807 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0018 -1.0652 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 -1.4551 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8118 2.7065 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 3.1335 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 -0.3954 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 0.5029 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 1.1606 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 2.0662 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 -2.5807 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 -1.8275 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5256 -0.1654 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 0.0775 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 0.2642 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -3.8255 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 -4.6817 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 -4.6504 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 -3.8734 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3307 -3.5801 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 -2.2825 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 1.3329 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 1.5565 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 2.3444 0.6680 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 19 1 0 0 0 0
2 44 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
3 16 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 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
4.2 InChl
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m0/s1
4.3 InChlKey
KYYIDSXMWOZKMP-HNNXBMFYSA-N
4.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
4.5 lsomeric SMILES
CN(C)C[C@@H](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
