3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-5.3450 2.1115 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 0.2785 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 0.4066 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 1.2602 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 1.0066 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5592 1.4627 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 1.2085 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 2.0523 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 1.5654 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 -0.7348 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 1.6099 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 -2.1293 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 2.3991 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -2.7261 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 0.8624 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 -2.8245 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2478 2.4406 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -4.0179 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 0.9042 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1175 -4.1164 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 1.6933 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -4.7129 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -0.5639 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 0.8018 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 2.2714 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 1.9743 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5209 0.3434 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9250 2.1180 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 0.5060 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8778 0.2345 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 1.6849 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 3.0756 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 2.4001 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 1.7856 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3439 -0.6183 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 -0.6550 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6824 2.6550 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 2.9879 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -2.1981 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 0.2549 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 -2.3946 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 3.0556 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 -4.4829 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 0.3262 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0535 -4.6610 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7943 1.7268 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 -5.7196 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(dibenzylamino)cyclohexan-1-ol
4.2 InChl
InChI=1S/C20H25NO/c22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,19-20,22H,11-16H2
4.3 InChlKey
RWMDJQJCEISWRT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1N(CC2=CC=CC=C2)CC3=CC=CC=C3)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
