3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-4.9158 -0.2406 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3669 1.3833 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 -0.4574 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6574 -0.5056 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 -1.6543 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 0.2739 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -1.2379 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 0.6949 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 -0.9073 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 -0.0993 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 0.2312 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 1.1431 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1312 -0.9685 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 1.5164 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 -0.5954 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7705 0.6471 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9666 0.7259 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2883 0.0505 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 0.2374 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6230 -1.2006 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 -2.1245 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 -2.4152 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 -0.3762 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 1.1644 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 -0.5932 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 -2.1293 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 1.1755 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 1.4576 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 -1.3420 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 -1.6645 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6549 1.8410 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 -1.9402 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9862 2.4808 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2609 -1.2725 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8076 0.9369 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 1.1418 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 1.5320 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2804 -0.3864 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4684 -0.7701 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1156 0.7624 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 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 16 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-phenylcyclohexyl)acetate
4.2 InChl
InChI=1S/C16H22O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3
4.3 InChlKey
NQKKTEIOHKETAT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1CCC(CC1)C2=CC=CC=C2
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
