3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
-3.6923 0.4895 -0.5149 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -0.8709 -0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -2.6417 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -0.8209 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 -3.0917 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -0.2327 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9094 1.0412 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 0.1635 -1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 0.4110 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 1.4764 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7485 0.6222 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0574 0.4142 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 -1.0566 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 -2.4473 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 1.6496 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 -2.0819 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 -3.1834 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -3.9423 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -4.0908 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 1.6736 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 2.5402 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 3.4789 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 2.5882 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 3.4547 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 4.4568 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 2.4296 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8622 1.6951 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 1.1806 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 1.4522 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 -0.2742 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 0.8769 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 1.3709 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6771 -0.3805 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 0.2145 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 -3.1685 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 -2.5477 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -2.1941 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 -2.1340 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 -4.1616 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -3.0627 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -4.0583 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 -4.7034 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 -3.9548 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -5.0864 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 0.9839 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 2.5342 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6324 2.5974 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 4.1438 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5171 5.4095 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 4.6332 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6987 4.0874 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 13 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 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]acetate
4.2 InChl
InChI=1S/C17H26O7S/c1-14-5-7-15(8-6-14)25(19,20)23-12-11-21-9-10-22-13-16(18)24-17(2,3)4/h5-8H,9-13H2,1-4H3
4.3 InChlKey
NIPMXQFRYHXBAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCC(=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
