3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
4.3717 2.2041 1.1755 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 -1.6265 0.6651 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 0.0312 -1.2176 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 0.0876 -1.3359 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1192 -2.8156 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -1.7563 1.9941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 -0.5588 -2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9550 1.2966 -1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 -0.7236 -0.3465 N 0 0 1 0 0 0 0 0 0 0 0 0
5.2462 -1.1210 -0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9102 0.0678 0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7877 1.1564 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 0.3578 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9396 2.1418 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 1.2267 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 -1.3166 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1455 -0.3676 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -0.5492 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -0.6557 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 0.3747 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 0.1922 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 1.2227 1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 1.1314 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3628 1.6032 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7775 0.7605 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 0.4482 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 1.3182 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8201 2.7831 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 2.7852 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 0.8684 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 1.7071 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 -1.5234 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 -2.1156 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -1.4017 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -0.1611 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 -1.2047 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 0.5129 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 -1.3921 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0860 0.4644 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0220 1.9498 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2741 -2.0675 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1495 -0.7984 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 7 2 0 0 0 0
3 8 2 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-1-N-methyl-1-N-[(2-methyloxolan-2-yl)methyl]benzene-1,3-disulfonamide
4.2 InChl
InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)
4.3 InChlKey
SMNOERSLNYGGOU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCO1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N
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
