3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.9754 -0.3160 1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 1.7962 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 0.0677 0.5869 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 -0.1657 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2759 -0.1688 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 -1.2823 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6837 -0.1081 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5935 -1.2216 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 -1.2224 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 0.6375 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 0.6852 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7876 0.5476 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 -0.0623 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 2.0267 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 -0.2190 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 1.8972 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 2.6367 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 -0.8872 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7849 -0.2898 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 -1.6262 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9681 -1.0285 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3807 -1.6969 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 0.7917 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7649 -1.0727 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6997 0.6723 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2273 -1.2167 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7307 -2.2566 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6345 -0.1847 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1337 0.8648 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0972 -0.3146 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1793 -2.0748 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5891 -1.1076 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2001 -2.1916 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 -0.9178 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 -1.1144 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 2.6630 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 2.3883 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 3.6875 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8388 -0.8426 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 0.2250 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9318 -2.1466 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5680 -1.0837 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3018 -2.2722 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 10 1 0 0 0 0
3 11 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 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclohexyl N-(3-phenylphenyl)carbamate
4.2 InChl
InChI=1S/C19H21NO2/c21-19(22-18-12-5-2-6-13-18)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2,(H,20,21)
4.3 InChlKey
HHVUFQYJOSFTEH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)OC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3
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
