3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
2.5385 -2.0573 0.0080 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 -1.7756 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -3.3008 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 0.7141 2.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8250 0.9189 -1.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -0.7082 1.0837 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 0.9673 0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 -2.0673 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -2.6773 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2679 -3.4536 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 0.5900 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 1.4282 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 1.0136 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 2.6900 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 1.0141 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 2.2756 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 3.1138 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 0.5828 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1100 0.5674 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 0.2193 1.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 0.1884 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 -0.1596 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 -0.1751 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 -0.0678 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0753 0.1589 -3.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4641 -1.2639 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 -3.0015 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 -2.3155 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 -3.5875 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 -4.3140 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 -0.7673 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 0.3777 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 3.3582 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 2.6069 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 4.0970 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 1.2204 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 0.2089 2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1956 0.1797 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 -0.4416 3.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 -0.4681 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 -1.0782 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 0.0222 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 1.1636 -4.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 0.0865 -3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 -0.5757 -4.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
4 15 2 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 36 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
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(cyclopropylsulfonylamino)-N-(2-ethoxyphenyl)benzamide
4.2 InChl
InChI=1S/C18H20N2O4S/c1-2-24-17-10-6-5-9-16(17)19-18(21)14-7-3-4-8-15(14)20-25(22,23)13-11-12-13/h3-10,13,20H,2,11-12H2,1H3,(H,19,21)
4.3 InChlKey
RCSLEKLNDJJJLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1NC(=O)C2=CC=CC=C2NS(=O)(=O)C3CC3
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
