3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-6.6398 -0.9783 0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -0.0673 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 0.7527 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 0.4534 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 0.1866 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 -0.4133 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0592 0.0854 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 1.0202 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2128 -0.7287 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 0.4877 -0.3294 C 1 0 0 0 0 0 0 0 0 0 0 0
8.5824 -0.2819 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 -0.4353 -1.1736 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.5195 0.9180 0.8276 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.7543 -0.9277 -0.8609 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.7866 0.4257 1.1402 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.4040 -0.4972 0.2959 C 1 0 0 0 0 0 0 0 0 0 0 0
2.0828 -1.1093 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1014 -0.0707 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1369 0.7946 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 1.7844 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 1.4893 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 0.4608 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -0.8436 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 0.1320 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 -1.4540 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6139 -0.4005 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3954 1.0783 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4199 2.0558 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 1.1357 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1219 0.0552 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0777 -1.7866 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1838 -0.6598 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6601 -0.3776 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3667 -0.8958 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7692 0.7630 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9902 -0.7796 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0476 1.6351 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2299 -1.6470 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2818 0.7685 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9384 -0.5742 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 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 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 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 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
M ISO 6 10 13 12 13 13 13 14 13 15 13 16 13
4. 国际命名与标识
4.1 IUPAC Name
4-nonyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
4.2 InChl
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3/i10+1,11+1,12+1,13+1,14+1,15+1
4.3 InChlKey
IGFHQQFPSIBGKE-RWFIAFQRSA-N
4.4 Canonical SMILES
CCCCCCCCCC1=CC=C(C=C1)O
4.5 lsomeric SMILES
CCCCCCCCC[13C]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)O
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
