3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
-3.7537 -0.5387 -0.1239 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 1.1273 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -2.5852 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 -3.5022 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 -1.5350 0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 -0.6878 0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 -0.4513 0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -0.8943 -1.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 1.9291 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 1.3135 1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 1.9596 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 3.3336 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 -0.8774 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 -0.1716 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9251 -2.3687 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -3.9710 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 -4.1375 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 -3.6270 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 1.0411 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 -2.9125 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 1.4381 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 1.8910 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 3.5352 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 2.6851 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 3.1381 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 4.8685 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 2.0272 2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 0.4148 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 1.0449 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 2.1286 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3384 2.7712 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4678 1.0504 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 4.0106 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 3.7592 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 3.3075 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2022 -0.4295 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 -0.7070 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 -2.8285 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 -2.8400 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -4.4287 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -4.4538 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 -3.6635 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -5.2019 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9115 -4.6855 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 -3.1687 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 -3.3337 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 -3.0155 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 0.7896 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.5993 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1387 2.9826 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 3.7918 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7710 5.6345 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 5.1438 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 4.8660 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 20 1 0 0 0 0
6 14 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 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 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 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
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoate
4.2 InChl
InChI=1S/C18H28O7S/c1-15-5-7-16(8-6-15)26(20,21)24-14-13-23-12-11-22-10-9-17(19)25-18(2,3)4/h5-8H,9-14H2,1-4H3
4.3 InChlKey
ATHTXRBMNTZSMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCC(=O)OC(C)(C)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
