3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
2.0132 0.4345 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 1.5227 1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 -2.6525 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 -1.8508 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1538 -2.4421 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 -1.9503 -0.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6459 -0.9927 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.3386 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3494 1.1394 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3023 2.0702 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 2.0385 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 -0.8276 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 2.9267 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 -3.3132 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 2.7255 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 1.5104 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6253 -3.7220 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0479 -2.4027 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 -0.8007 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -2.1864 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -2.8330 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 -3.0523 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 -1.8166 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -0.4087 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -0.9858 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 -0.8851 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 -0.4279 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 1.2167 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 1.5050 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 1.8162 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 3.0951 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0683 2.3668 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 1.0153 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -0.8305 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 -0.9662 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 2.7267 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2078 3.9752 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5762 -3.4983 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 -4.1239 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -3.3691 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 3.5887 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 2.6577 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 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 12 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-methyl-oxacyclotetradecan-2-one
4.2 InChl
InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3
4.3 InChlKey
NFNWPPOMMYDNFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCCCCCCCCCC(=O)OC1
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
