3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 1 0 0 0 0 0999 V2000
-6.9782 2.1661 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8511 -0.2864 -0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1805 -0.9279 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5854 -0.8818 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 0.2483 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3302 1.0072 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 -0.1632 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 -0.7876 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 -0.0675 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -0.6740 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7489 0.1017 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0422 -0.5282 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 0.2136 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 -0.3598 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 0.3462 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1842 -0.2237 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4565 0.4215 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7440 -0.1647 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9714 0.5602 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7947 -0.1964 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9292 -1.0057 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0943 -1.9069 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6236 -0.8541 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 -1.9389 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4327 0.7017 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1929 0.0475 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3701 0.8918 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -0.1761 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9878 -1.8396 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -0.7782 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 -0.0884 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8285 0.9877 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -1.7215 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -0.6673 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 1.1429 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 0.1174 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 -0.5531 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 -1.5698 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 1.2607 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 0.2279 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6869 -1.4180 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6175 -0.3367 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9450 0.2692 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8323 1.4144 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1601 -0.0929 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2214 -1.3038 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4687 0.3062 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4246 1.4993 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7268 -0.0876 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8125 -1.2295 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0328 0.4798 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9464 1.6217 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8814 0.1249 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-tetradecylcyclobutan-1-one
4.2 InChl
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h17H,2-16H2,1H3
4.3 InChlKey
HTZLOIBLMXPDGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC1CCC1=O
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
