3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-7.6220 -1.5274 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7208 -0.7679 1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6028 3.1073 0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6718 2.2057 0.7087 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9919 3.1651 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 2.5175 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 0.7531 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 2.0538 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9816 0.0587 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8069 1.4946 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8977 -1.4345 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 1.0816 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 -2.0802 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 0.4981 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2078 -3.5640 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 0.0913 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5806 -4.2168 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4927 -0.5230 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6650 -0.9411 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7905 -1.9720 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2764 3.9413 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 2.4207 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 2.7724 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5985 4.0294 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8249 1.7276 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 3.3190 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 0.5333 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 0.2726 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 2.8947 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 1.2872 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 0.1927 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6445 0.5543 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 0.6271 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 2.2472 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4308 -1.5667 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -1.9363 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 0.3419 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 1.9543 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9323 -1.5632 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7438 -1.9633 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4817 1.2376 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -0.3760 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7735 -3.6832 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5482 -4.0836 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7369 0.9699 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -0.6266 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0278 -4.1442 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2574 -3.7401 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5020 -5.2769 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8503 0.2040 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1223 -1.4098 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4716 -2.4186 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2928 -1.1248 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5237 -2.7309 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 8-[(1R,2S)-2-hexylcyclopropyl]octanoate
4.2 InChl
InChI=1S/C18H34O2/c1-3-4-5-9-12-16-15-17(16)13-10-7-6-8-11-14-18(19)20-2/h16-17H,3-15H2,1-2H3/t16-,17+/m0/s1
4.3 InChlKey
LQYIDOFTTFCXEO-DLBZAZTESA-N
4.4 Canonical SMILES
CCCCCCC1CC1CCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC
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
