3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
1.2724 -2.8942 -0.1601 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 1.9779 -1.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2564 2.5880 0.8191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1331 -3.7714 0.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -3.0810 -1.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 -2.8631 0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -1.2561 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 1.0399 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 1.3382 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 -0.2611 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 -1.8459 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -0.9520 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 0.0569 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 0.1554 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 3.3099 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.3455 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 3.4180 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 -0.9494 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -1.7489 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -0.7552 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 0.9678 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 1.1617 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 1.9612 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 2.0580 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 -0.4803 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 -3.1194 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -1.7097 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 3.5693 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 3.9833 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 0.5722 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 4.4484 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0920 3.1176 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3860 -1.0327 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 -2.4507 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 -0.7016 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 0.9112 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 1.2561 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 2.6594 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1256 2.8317 -0.3353 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 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 16 1 0 0 0 0
10 25 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 21 2 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
4.2 InChl
InChI=1S/C18H15NO4S/c20-24(21,16-7-8-17-18(12-16)23-10-9-22-17)19-15-6-5-13-3-1-2-4-14(13)11-15/h1-8,11-12,19H,9-10H2
4.3 InChlKey
OMISXEFABJZMOB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NC3=CC4=CC=CC=C4C=C3
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
