3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
-2.5079 0.4076 -0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 0.6242 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -0.2852 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -0.7044 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 0.2524 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 -1.2592 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 -0.1076 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 -0.8824 0.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3084 0.8033 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -1.8853 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6950 0.3708 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 0.8818 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 1.7840 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 0.7278 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2905 -0.2511 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -0.7225 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -1.7217 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5194 -2.2755 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 -1.2564 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 1.2733 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 0.2602 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2068 -0.1090 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 -1.1368 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 -0.8532 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2842 0.8281 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1243 1.8277 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9158 -2.9068 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 -1.8338 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 -1.7066 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4529 1.0571 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7674 0.3674 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9267 -0.6356 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3989 1.2258 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 2.6348 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2569 2.1603 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-nonan-2-yl] acetate
4.2 InChl
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3/t10-/m0/s1
4.3 InChlKey
GSUGVJOUDSLEBL-JTQLQIEISA-N
4.4 Canonical SMILES
CCCCCCC[C@H](C)OC(=O)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
