3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-4.0430 -1.9736 0.2089 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2756 3.0042 -0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -2.5592 -1.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 -2.9830 1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3580 -1.4851 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 1.2134 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 0.3803 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 1.6592 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 1.3626 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 0.2490 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 -0.7296 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 -0.5807 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 1.7906 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 2.7691 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 0.6770 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 2.6204 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 0.1513 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8903 -0.0163 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4664 -0.7366 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7654 -1.0687 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3415 -1.7891 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4911 -1.9551 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -0.7333 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -1.7141 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 3.7709 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 0.8084 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5645 3.4943 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 2.0336 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 0.6670 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 -0.6192 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 3.7174 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6605 -1.1980 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 -2.4765 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 -2.7737 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 -2.8616 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 35 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-anilino-4-hydroxynaphthalene-2-sulfonic acid
4.2 InChl
InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)
4.3 InChlKey
YGNDWDUEMICDLW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=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
