3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
4.3011 -2.2892 -0.6556 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0038 -0.2810 0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -0.4430 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 2.0790 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 -0.2593 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 -1.1718 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 0.0870 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 1.0178 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 -1.3358 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 1.1710 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 0.6311 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 0.3933 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7652 -2.3580 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8865 0.3047 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 1.8742 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -0.8458 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 1.4001 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -1.0760 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 1.1699 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 -0.0681 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 -2.3226 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 2.1609 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 -2.5345 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1863 -3.2709 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4150 -2.2131 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1339 1.3537 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3263 -0.2876 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3612 0.0340 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5604 2.7617 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -1.6454 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 2.3707 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 1.9619 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2677 -2.2718 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4354 0.5258 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 33 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 5 2 0 0 0 0
3 11 1 0 0 0 0
4 8 2 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(6,7-dimethylquinoxalin-2-yl)benzene-1,2-diol
4.2 InChl
InChI=1S/C16H14N2O2/c1-9-5-12-13(6-10(9)2)18-14(8-17-12)11-3-4-15(19)16(20)7-11/h3-8,19-20H,1-2H3
4.3 InChlKey
SMKFYHOKXJUJOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=NC=C(N=C2C=C1C)C3=CC(=C(C=C3)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
