3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
8.0591 -0.1546 -0.0924 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5599 0.4888 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2545 -0.8075 -1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3460 -0.8204 1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 -0.4151 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 0.3804 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 0.4667 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 -0.4506 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -0.3783 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0678 0.3999 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6117 0.4576 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3514 -0.4287 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -0.3896 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6538 0.3734 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 0.4439 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9062 -0.5018 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4419 -0.3894 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1684 0.3410 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9429 1.3842 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1978 -1.0275 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -1.1096 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5105 0.9851 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 1.0892 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9656 1.1461 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 1.0881 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 -1.0749 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 -1.1339 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3377 -1.0519 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 -1.0132 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1064 0.9937 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0270 1.1112 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 1.1288 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.0943 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4125 -1.1034 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2757 -1.0695 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 -1.0908 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 -0.9943 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7232 1.0388 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6118 1.0168 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 1.0973 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 1.1200 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8477 -1.1683 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9630 -1.1353 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 -1.0288 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4481 -1.0221 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2711 0.9972 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1553 0.9633 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0517 -0.3036 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7111 1.9398 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0112 1.1616 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6461 1.9488 -1.0025 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 19 1 0 0 0 0
2 17 1 0 0 0 0
5 6 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 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradecyl methanesulfonate
4.2 InChl
InChI=1S/C15H32O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(2,16)17/h3-15H2,1-2H3
4.3 InChlKey
SHHTUKUQKILIDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCOS(=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
