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
-4.3891 -1.9649 -0.0240 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6475 -2.0783 -1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 -3.1512 0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0707 1.3914 0.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0897 -0.6746 -2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7835 -0.4861 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 -0.6984 0.5991 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 0.1937 0.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8897 0.7260 -1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9452 -0.6350 0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 -1.3310 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 -0.5809 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -1.5739 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1962 -0.3168 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -0.0738 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -1.0668 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 0.6312 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 1.7193 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 -0.1262 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5393 0.0069 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -0.4998 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8167 0.8872 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 0.7539 1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 1.2607 1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0686 2.9860 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6971 1.9733 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7747 3.1241 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5815 -0.3961 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 -0.4078 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5136 -2.1494 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6603 -0.7620 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 0.5029 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 -1.2592 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 1.6002 1.9965 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0139 -1.1973 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 1.0540 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 1.9416 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1375 3.8640 1.0424 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4696 2.0263 -2.7719 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6108 4.1016 -1.3835 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0704 1.9812 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7982 -0.9455 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
4 22 1 0 0 0 0
4 41 1 0 0 0 0
5 28 1 0 0 0 0
5 42 1 0 0 0 0
6 28 2 0 0 0 0
7 17 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
9 26 2 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
18 25 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
M ISO 4 34 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-5-[[4-[(3,4,5,6-tetradeuteriopyridin-2-yl)sulfamoyl]phenyl]diazenyl]benzoic acid
4.2 InChl
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/i1D,2D,3D,10D
4.3 InChlKey
NCEXYHBECQHGNR-ATCXJBGESA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=NC(=C1[2H])NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)[2H])[2H]
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
