3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
3.6881 -1.4812 -3.8580 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 -1.9499 1.9598 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 0.8688 0.1719 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 3.0414 -1.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 -2.5595 2.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2981 -2.5723 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 -2.6201 -0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9663 -0.5250 -1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8162 -0.2982 2.4018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 1.6320 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 0.5828 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 2.4710 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 0.3639 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2859 2.2361 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9343 1.1890 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 1.8670 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -1.8199 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 3.5203 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8231 2.9140 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 3.7391 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 -1.7824 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -1.7595 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 -1.6810 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 -1.6583 -2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -0.8221 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 -1.6190 -2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0522 -1.2770 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 0.1187 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 -0.4299 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 1.2479 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 4.2054 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 3.0845 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 4.5560 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -1.8203 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 -1.7912 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7867 -1.6489 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 -1.6107 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 3.3084 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 -1.4902 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0737 -0.8657 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 -2.9049 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 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 17 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
7 27 1 0 0 0 0
7 41 1 0 0 0 0
8 27 2 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 26 2 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
4.2 InChl
InChI=1S/C18H14BrNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22)
4.3 InChlKey
WUGANDSUVKXMEC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)SCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)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
