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
-2.2740 -2.3356 -0.3803 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -2.2654 -0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 2.2010 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 0.8518 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -3.1497 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 -2.6123 -1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 0.5677 0.9530 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -2.2566 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 -2.6176 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2095 -1.7766 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5112 -3.1281 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 -0.5462 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 -3.4492 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 2.9218 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 1.9502 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 4.0167 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 3.5321 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 1.1762 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 -0.6856 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 0.2135 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 -0.3163 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4114 1.9045 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 1.5174 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 0.9876 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7854 3.2986 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -1.4908 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 -3.1379 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -3.3863 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -1.7483 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -1.5444 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 -2.5827 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -4.0236 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -2.3577 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 -0.7679 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 -0.2193 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 -3.8166 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -4.2191 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 0.9499 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 1.2819 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1933 2.4999 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 1.3171 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 3.5839 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 4.6879 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 4.6147 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 3.9917 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 4.3115 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 2.8254 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 -0.0648 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 -1.0109 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 2.2242 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 1.2785 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5246 3.7096 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2323 3.3335 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8987 3.9403 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 19 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 18 2 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
8 9 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 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 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 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C18H29NO5S/c1-15-9-11-16(12-10-15)25(21,22)23-14-8-6-5-7-13-19-17(20)24-18(2,3)4/h9-12H,5-8,13-14H2,1-4H3,(H,19,20)
4.3 InChlKey
YHHYHFYVSNWGRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCNC(=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
