3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-6.1109 0.0345 1.2012 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 1.3729 -1.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -1.3690 -1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 1.3082 0.7816 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1574 -1.2509 0.7582 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 3.1645 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -3.2384 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 2.2750 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3950 -2.2940 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 3.2734 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -3.2912 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 2.2238 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 -2.2500 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 4.1438 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 -4.2551 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 0.7158 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 -0.6989 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9714 4.2789 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9356 -4.2169 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 1.4941 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 -1.4640 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 0.7762 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 -0.7326 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 4.1699 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 2.7707 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 -2.9261 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 -4.2489 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8480 1.2594 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 2.6411 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 -2.6057 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -1.2824 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 3.6844 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 2.2679 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 -2.2823 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8113 -3.5849 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 1.8528 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 3.2269 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 -3.2488 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 -1.9123 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 5.1409 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 3.7078 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2823 -3.9916 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -5.2756 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4593 3.3003 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0297 4.7447 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5329 4.9024 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 -4.5014 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3440 -3.2150 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 -4.9144 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 2.5778 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 -2.5478 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihexoxy-2,1,3-benzothiadiazole
4.2 InChl
InChI=1S/C18H28N2O2S/c1-3-5-7-9-11-21-17-13-15-16(20-23-19-15)14-18(17)22-12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
4.3 InChlKey
HEPDCSZQOKDHOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC1=CC2=NSN=C2C=C1OCCCCCC
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
