3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
4.0286 0.3113 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0580 0.7946 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -0.9251 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5445 0.2759 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0102 0.5970 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 -0.5686 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0032 1.9740 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6974 -0.6827 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 1.4706 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 -1.3363 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 -0.8430 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 -1.0676 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 1.1255 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0491 0.0673 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 1.0977 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3792 -0.0222 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 -1.2382 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -1.7545 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 -0.2556 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9796 1.2105 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0939 1.1143 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5859 -0.3324 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0210 -0.0456 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4726 -1.5147 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0266 1.7005 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 2.3047 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6929 2.8192 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 0.0682 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6651 1.6863 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0837 2.4233 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5768 0.9705 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 -2.0877 0.8078 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 13 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 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 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 3 0 0 0
8 28 1 0 0 0 0
9 29 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
11 12 3 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodec-5-en-7-yne
4.2 InChl
InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h9,11H,3-8H2,1-2H3
4.3 InChlKey
RAWCIZOYSXHPJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC=CC#CCCCC
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
