3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
5.7449 -0.7877 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8259 1.3276 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3393 0.4273 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 -0.3525 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 -0.5149 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 0.5899 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 0.2686 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -0.1938 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4051 -0.6467 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 0.7129 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7153 0.1093 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6638 -0.0508 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0569 -0.2182 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6914 -0.6711 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2852 1.0815 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 1.0728 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 -0.9840 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 -1.0206 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -1.1476 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 -1.1810 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 1.2455 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 1.2333 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1860 0.9216 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 0.9273 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 -0.8321 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -0.8688 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3754 -1.2554 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -1.3122 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3558 1.3527 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 1.3790 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1723 0.3865 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7816 -1.0361 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2434 0.3838 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6029 -1.2216 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 14 3 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl undec-10-ynoate
4.2 InChl
InChI=1S/C12H20O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h1H,4-11H2,2H3
4.3 InChlKey
TXFNJLOAXFOJGK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCC#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
