3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.4002 2.3497 -0.1199 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 2.8029 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8248 3.3311 -1.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -0.0877 0.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 -1.1908 0.1959 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 1.1795 -1.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 -1.3995 1.2821 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 0.8639 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 1.3931 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 0.1048 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 -0.4247 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 1.0711 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 1.1775 1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 -0.1029 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0426 -0.2087 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 0.4306 2.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 0.5378 -2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7008 -0.0236 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 -1.2896 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9210 -2.6267 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2458 -0.5402 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2101 -2.0987 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 -1.6979 -2.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 -3.5511 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 1.6113 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 1.5702 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6717 -0.6818 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8467 -0.6195 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 1.0919 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 0.2612 3.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 0.6987 -3.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -3.0460 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -3.0999 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 -2.9076 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0391 -1.2620 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0352 0.0191 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6427 0.1577 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 -1.4376 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -1.1942 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 -2.7764 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 -3.8112 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -3.9103 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -4.0934 -0.0677 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 9 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-1-sulfonamide
4.2 InChl
InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
4.3 InChlKey
MJRGSRRZKSJHOE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(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
