3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
6.8137 0.1630 -0.0039 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3220 -0.5012 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 0.7736 1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0462 0.8772 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1740 -0.4639 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 0.3659 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9036 0.3889 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 -0.4294 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 -0.4409 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 0.4524 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 0.4117 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3284 -0.3477 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 -0.4659 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5790 0.5291 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 0.3583 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8472 -0.3100 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7208 -1.3611 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1658 -1.0960 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1756 -1.1395 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 1.0020 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 1.0457 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9075 1.0728 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 1.0125 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -1.1319 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7878 -1.0327 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 -1.0743 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 -1.1157 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 1.0921 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0267 1.1203 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 1.0283 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6471 1.0948 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3131 -1.0279 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3797 -0.9760 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 -1.1716 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -1.0820 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5862 1.2382 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5647 1.1165 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 1.0336 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 0.9599 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9051 -0.8821 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7299 0.3345 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8838 -1.0129 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7864 -1.1227 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4639 -1.9613 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4654 -1.8879 -0.9868 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 17 1 0 0 0 0
2 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 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
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodecyl methanesulfonate
4.2 InChl
InChI=1S/C13H28O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-17(2,14)15/h3-13H2,1-2H3
4.3 InChlKey
RUFILLDBEINNQV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCOS(=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
