3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
-0.0390 0.2112 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -0.4218 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 -0.6188 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 0.4762 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 0.0903 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8154 -0.2079 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 -0.8189 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 0.7043 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0854 -0.1388 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 0.0470 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0799 0.1125 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 -0.2192 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3586 0.7837 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 0.4320 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 1.1782 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -0.6670 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 -1.3700 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 -0.8698 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 -1.5673 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 0.7259 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 1.4185 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6879 1.0079 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 0.3922 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 -1.1404 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 -0.4814 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7076 -1.7344 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 -1.1256 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9035 1.6349 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 0.9817 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 0.1484 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4056 -0.2145 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 -0.1780 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2150 -0.6920 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2575 0.0261 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4837 1.7014 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2037 0.1224 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3918 1.0471 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 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 2 3 0 0 0
9 30 1 0 0 0 0
10 12 2 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
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
trideca-1,11-diene
4.2 InChl
InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1,5,7-13H2,2H3
4.3 InChlKey
NJHSLELGHIYEBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=CCCCCCCCCC=C
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
