3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-3.6285 2.2371 1.4560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 -2.8865 -0.3525 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 -3.0035 -1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -3.9119 0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 2.3629 -1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 1.6181 -2.4906 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0826 2.8020 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -2.5792 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.7693 -1.3357 N 0 3 0 0 0 0 0 0 0 0 0 0
1.6588 -1.2920 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9072 -0.2862 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4075 0.9648 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 -1.4107 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 -1.0677 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 1.1732 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 -0.4947 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 0.1625 -2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 1.9705 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5817 -0.4143 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 -1.3451 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 0.5156 2.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 0.7311 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 1.7460 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5619 -0.1996 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 0.8385 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 -2.9553 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7196 -1.8462 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 -1.4351 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 0.3288 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 2.9547 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 -0.5203 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 -2.1360 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7317 0.3425 3.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 2.5332 3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9343 -0.1305 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 2.8027 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 24 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 25 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 35 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide
4.2 InChl
InChI=1S/C16H11ClN2O5S/c17-13-6-5-10(9-15(13)19(21)22)25(23,24)18-14-7-8-16(20)12-4-2-1-3-11(12)14/h1-9,18,20H
4.3 InChlKey
JDYDEJYIVZNWQU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC=C2O)NS(=O)(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
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
