3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
4.1061 -0.3212 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 1.3001 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 0.3956 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -1.0567 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 0.8656 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -1.4995 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -0.5060 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 0.6856 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 0.6851 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 1.8151 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -0.8872 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3530 -2.9682 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 0.0701 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 1.4215 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3817 2.2990 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 -1.7860 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5064 1.7323 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 0.0563 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 0.5050 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 1.7318 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 0.5040 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0814 0.0559 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 2.8780 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -1.9382 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 -3.5783 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 -3.2456 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -3.2449 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2662 2.1740 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 -1.2930 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 16 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,4-trimethyl-1H-quinolin-6-ol
4.2 InChl
InChI=1S/C12H15NO/c1-8-7-12(2,3)13-11-5-4-9(14)6-10(8)11/h4-7,13-14H,1-3H3
4.3 InChlKey
QSINDHMECZQCAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(NC2=C1C=C(C=C2)O)(C)C
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
