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
-3.2448 2.9183 1.2023 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.0824 -3.2580 -1.2221 Br 0 0 0 0 0 0 0 0 0 0 0 0
-6.0744 -1.0063 0.4840 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 1.6164 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -0.8478 -0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 0.4165 0.7977 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8355 -1.9298 -0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 2.4641 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 -2.2442 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 3.3061 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -1.6386 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3152 3.3000 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4412 -2.4763 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 2.4319 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -1.3960 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 2.4579 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 -3.1053 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6912 0.7472 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 -0.5499 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 3.3290 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8043 -3.2481 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9539 1.1777 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 -1.5344 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 0.2265 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7377 -1.1569 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 1.7820 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2536 1.8381 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 -1.5822 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6383 -3.1988 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 3.9728 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6337 3.9323 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 -2.3012 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -0.6939 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 3.9127 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4861 3.9950 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -3.1218 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 -1.5161 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 1.8040 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 3.0696 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 -2.3370 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 -0.6954 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 1.7348 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7976 1.8852 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4652 -2.4854 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 -4.0912 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9833 4.0462 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 3.8869 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6571 2.7087 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7887 -3.8849 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2129 -2.2724 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4813 -3.7016 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7-dibromo-5,6-dihexoxy-2,1,3-benzothiadiazole
4.2 InChl
InChI=1S/C18H26Br2N2O2S/c1-3-5-7-9-11-23-17-13(19)15-16(22-25-21-15)14(20)18(17)24-12-10-8-6-4-2/h3-12H2,1-2H3
4.3 InChlKey
PTSISHLHJISGOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC1=C(C2=NSN=C2C(=C1OCCCCCC)Br)Br
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
