3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
1.8955 -1.6450 -0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 2.5491 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5262 -1.5203 -0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 0.7324 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 -0.6728 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9140 0.4162 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -0.9009 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 1.7788 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 1.1823 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 -1.0841 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 1.3347 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 0.6980 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -0.7152 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6815 -2.9727 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 1.5265 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 -1.2489 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 0.9626 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 -0.4207 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 -0.7446 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8905 1.8366 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 1.5401 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 2.7774 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2873 2.1176 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 0.4358 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8654 1.3619 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1756 -1.1985 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5337 -2.0635 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -0.3628 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 -3.3159 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 -3.3008 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 -3.4913 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 2.6091 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 -2.3219 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 1.6010 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1166 -0.8615 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,3,9-tetramethyl-2H-furo[2,3-b]quinolin-4-one
4.2 InChl
InChI=1S/C15H17NO2/c1-9-15(2,3)12-13(17)10-7-5-6-8-11(10)16(4)14(12)18-9/h5-9H,1-4H3
4.3 InChlKey
QLPMLMDURILOQO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2=C(O1)N(C3=CC=CC=C3C2=O)C)(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
