3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
4.9644 0.1808 0.0138 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 -0.4988 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 0.8810 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1963 0.8104 -1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7210 0.3787 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 -0.4866 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 -0.4345 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1952 0.3769 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3168 0.3787 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -0.4880 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5761 -0.4847 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 0.3496 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8303 0.3711 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8866 -1.3347 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 1.0119 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7123 1.0539 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4512 -1.1460 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 -1.1289 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 -1.0788 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 -1.1065 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2123 1.0488 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 1.0059 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3541 0.9971 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2975 1.0685 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 -1.1826 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 -1.1159 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6381 -1.1315 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5242 -1.1378 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 1.0142 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 0.9632 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7196 -0.2648 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8114 1.0024 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9268 1.0192 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 -1.0855 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6311 -1.8760 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 -1.9261 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 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
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
nonyl methanesulfonate
4.2 InChl
InChI=1S/C10H22O3S/c1-3-4-5-6-7-8-9-10-13-14(2,11)12/h3-10H2,1-2H3
4.3 InChlKey
VEWQLGOULVHVSR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCOS(=O)(=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
