3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-4.1781 0.6596 0.5822 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 0.0326 1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 2.1161 -0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 0.3021 1.8497 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 1.9914 0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 -0.0856 0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 -0.5167 -0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1980 -2.1684 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6111 -0.7006 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7407 -2.2990 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6451 0.0869 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 -1.4841 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 1.0440 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0296 0.9076 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9693 1.5213 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 0.9907 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2535 0.0807 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 0.4420 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 1.1784 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -0.6655 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9581 -0.4626 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 2.5312 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -0.4065 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -1.9291 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 -0.9695 -3.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1505 -2.1970 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8510 -2.6877 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 -2.6561 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6274 -0.6278 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6269 -0.2592 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 -1.9440 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 -3.3523 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6911 -0.2708 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9179 1.1471 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8067 -1.5484 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 -1.8855 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 1.8806 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -1.3653 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 -1.0320 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 2.2348 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 2.6665 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 3.4999 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 0.6462 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0239 -0.9316 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4723 -2.6394 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 -2.1331 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0591 -2.0501 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9056 -0.4984 -2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 -0.7771 -3.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4308 -1.5616 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8716 -2.0164 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2516 -3.2396 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-3-methyl-2-(piperidine-1-carbonyl)-1-benzofuran-5-sulfonamide
4.2 InChl
InChI=1S/C19H26N2O4S/c1-4-21(5-2)26(23,24)15-9-10-17-16(13-15)14(3)18(25-17)19(22)20-11-7-6-8-12-20/h9-10,13H,4-8,11-12H2,1-3H3
4.3 InChlKey
MZDUZZDFPSQLII-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)S(=O)(=O)C1=CC2=C(C=C1)OC(=C2C)C(=O)N3CCCCC3
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
