3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-4.4724 1.4409 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5699 -1.1002 0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0492 0.3190 1.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0185 -0.6582 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5656 2.3931 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4995 1.6485 0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 -0.6187 -0.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 0.1732 0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -0.7964 -0.4832 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1708 -0.7031 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 0.3869 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9153 -0.0906 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 0.4633 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 1.0659 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 -0.3630 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 0.2445 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 0.9947 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 -0.4344 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -0.8671 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 0.2250 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1998 0.2963 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2251 -1.0097 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1184 -2.1017 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 -2.1731 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4194 -0.1862 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3199 1.4512 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 -0.2068 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4249 -1.7642 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 0.9686 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6237 -0.6042 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2857 -1.4214 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0421 1.6521 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 -0.8800 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 1.5270 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2594 -1.0150 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7110 1.2679 -0.0370 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5576 -3.0131 -0.5040 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9874 -3.1418 -0.1375 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8386 -2.0328 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0250 0.2576 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0735 3.2155 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 22 1 0 0 0 0
2 39 1 0 0 0 0
3 25 1 0 0 0 0
3 40 1 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 41 1 0 0 0 0
6 26 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 25 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 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 26 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
M ISO 3 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
3-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2,4,5-trideuterio-6-hydroxybenzoic acid
4.2 InChl
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/i5D,6D,9D
4.3 InChlKey
IPOKCKJONYRRHP-DINNLGBQSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1N=NC2=CC=C(C=C2)C(=O)NCCC(=O)O)[2H])C(=O)O)O)[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
