3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 70 0 0 0 0 0 0 0999 V2000
3.4349 1.5974 1.3689 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8029 0.4163 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -2.0923 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 -0.3955 1.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 -1.7653 1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 1.9291 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 0.6753 2.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 2.8364 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8378 -0.8830 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 0.2373 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 1.2421 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 2.2662 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 -1.8508 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1342 -0.2907 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -1.6372 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 3.2725 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 1.0688 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -2.7646 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 2.6506 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6447 2.0579 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 0.0082 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5861 1.8012 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -1.7915 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 -3.1967 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 -3.9817 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4733 0.7081 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3804 1.3960 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3850 -0.6817 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1991 0.6939 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2037 -1.3837 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1109 -0.6960 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9863 -1.4466 -2.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 -0.2148 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 0.7929 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2073 1.7631 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 0.7050 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 1.7451 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 2.8195 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 -2.6276 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4295 -2.3606 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 -1.3392 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 3.8552 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 3.9734 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 3.4553 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 1.9811 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4679 2.7644 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7528 2.6379 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4558 1.6018 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9871 0.4259 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7399 -0.3897 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0213 -0.8445 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5118 2.3286 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8691 2.5292 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7976 1.0996 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -2.1889 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 -1.5873 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -0.8277 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 -3.6941 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 -3.8819 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7449 -2.3333 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 -4.6728 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -4.5267 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 -3.7505 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 2.4786 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6839 -1.2365 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9018 1.2409 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1257 -2.4666 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 -1.7199 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4957 -2.3603 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 -0.8455 -3.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
28 65 1 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
4.2 InChl
InChI=1S/C24H38O7S/c1-18-12-14-19(15-13-18)32(27,28)29-17-11-9-10-16-24(8,20(25)30-22(2,3)4)21(26)31-23(5,6)7/h12-15H,9-11,16-17H2,1-8H3
4.3 InChlKey
NOQUZUYUOOOVAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCCCC(C)(C(=O)OC(C)(C)C)C(=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
