3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
3.2911 1.4203 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9571 -0.6115 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9303 1.4529 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 -0.5211 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3024 0.3840 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7778 0.2988 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5938 -0.4374 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5089 -0.5588 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8605 0.4196 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 0.2637 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1476 -0.4070 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0324 -0.6111 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4124 0.4521 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3209 0.1898 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6967 -0.3616 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6189 -0.5930 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8813 0.2309 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2387 0.0257 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3170 -1.0365 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 -1.2262 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 -1.1144 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 1.0752 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2631 0.9924 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 0.9961 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 0.9087 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 -1.0422 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5776 -1.1392 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -1.1588 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 -1.2645 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8003 1.0572 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9030 1.0900 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 0.9682 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 0.8693 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1079 -1.0700 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2053 -1.0519 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 -1.2894 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 -1.2125 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4476 1.1260 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3664 1.0846 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7949 -0.9779 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5657 0.3013 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7140 -1.0220 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 -1.2151 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 -1.2265 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3170 0.6577 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3537 0.6451 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2041 -1.6757 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2402 -1.6881 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3120 -0.5833 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 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
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-oxotetradecanoate
4.2 InChl
InChI=1S/C16H30O3/c1-3-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-4-2/h3-14H2,1-2H3
4.3 InChlKey
WQTNJLRLUQMQEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)CC(=O)OCC
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
