3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-3.4776 1.2288 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -0.7611 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5926 0.2432 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -0.6316 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9866 0.1371 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 -1.6583 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 1.1376 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 -1.5099 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3551 1.0845 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -1.1948 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 -1.0448 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 0.3552 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5239 0.6064 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0243 2.0077 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 -0.5976 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 -1.7795 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6584 0.0648 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2082 1.2611 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 0.3825 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 -0.7687 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 -0.8801 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9099 0.2981 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -2.6725 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2557 -1.5517 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 0.9502 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 2.1532 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 -1.6701 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0282 1.8176 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8043 0.0927 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2787 1.3088 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 -1.0484 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2381 -1.7639 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 -1.2327 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1979 -0.1270 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 0.4469 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0512 2.1921 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 2.7633 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0352 2.1448 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 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 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-tridec-5-en-3-one
4.2 InChl
InChI=1S/C13H24O/c1-3-5-6-7-8-9-10-11-12-13(14)4-2/h10-11H,3-9,12H2,1-2H3/b11-10+
4.3 InChlKey
VZVCJGQVOYLQCT-ZHACJKMWSA-N
4.4 Canonical SMILES
CCCCCCCC=CCC(=O)CC
4.5 lsomeric SMILES
CCCCCCC/C=C/CC(=O)CC
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
