3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
7.9266 0.9489 -0.2859 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 0.8487 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 1.6375 -1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6012 -0.3244 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 -1.6125 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 -0.7833 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 -1.5113 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -0.7898 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 -2.3501 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 0.0931 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 -2.2966 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 -0.2683 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1272 1.1954 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1081 -1.1122 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0684 2.0469 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 0.0213 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -3.0878 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0888 -2.5621 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1621 3.5254 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1547 4.3090 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5929 2.0722 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 -1.2626 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 -2.6608 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 -1.1603 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4140 0.2534 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -1.8357 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -0.4623 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -0.4552 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 -1.8217 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 -2.0193 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -3.3954 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3399 -0.2106 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8181 1.1342 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -2.7046 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 -1.2532 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0643 -0.7019 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7376 -0.3084 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 1.6314 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4572 1.2403 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 -0.6757 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4268 -1.0566 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0733 1.6078 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7493 1.9772 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3162 0.3692 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8384 -1.0087 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -4.1510 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 -3.2087 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4524 3.6067 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1715 3.9859 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8772 4.2783 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1792 5.3565 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1641 3.8982 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0154 2.9983 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6330 2.2743 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5419 1.6068 1.9018 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 21 1 0 0 0 0
2 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-hexadec-9-enyl] methanesulfonate
4.2 InChl
InChI=1S/C17H34O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(2,18)19/h8-9H,3-7,10-17H2,1-2H3/b9-8-
4.3 InChlKey
SNUPNOSJSJKCJM-HJWRWDBZSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCOS(=O)(=O)C
4.5 lsomeric SMILES
CCCCCC/C=C\CCCCCCCCOS(=O)(=O)C
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
