3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
5.2047 0.0209 1.6150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 3.8102 1.6212 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 0.0994 -2.3341 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4487 -2.5589 0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5115 -0.1920 -3.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 0.9961 -2.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 -0.9184 -0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 -1.3837 -1.7707 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -1.3571 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 -0.7018 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 0.7616 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 -0.7347 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 -1.9462 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -0.0565 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 -1.2911 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 -1.9133 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 0.1800 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 1.8838 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 -0.7906 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6689 1.2993 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8092 0.7207 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 2.4246 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2270 1.8431 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8901 -0.1690 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9122 1.9209 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0227 1.1867 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 -3.1339 1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -2.1925 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 -0.2907 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 -1.2736 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 -2.3485 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6647 2.3465 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 -1.8483 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8132 1.8862 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 2.2656 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7548 -0.7404 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 2.9765 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9907 1.6708 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 -3.5757 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0567 -3.9482 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -2.3726 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 -1.1879 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
20 25 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
23 35 1 0 0 0 0
24 26 2 0 0 0 0
24 36 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dichloro-2-hydroxy-N-(2-methoxy-5-phenylphenyl)benzenesulfonamide
4.2 InChl
InChI=1S/C19H15Cl2NO4S/c1-26-17-8-7-13(12-5-3-2-4-6-12)9-16(17)22-27(24,25)18-11-14(20)10-15(21)19(18)23/h2-11,22-23H,1H3
4.3 InChlKey
SIIPNDKXZOTLEA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC=CC=C2)NS(=O)(=O)C3=C(C(=CC(=C3)Cl)Cl)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
