3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-0.1306 -2.5910 -0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4217 1.9276 -0.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 2.2251 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 1.4977 -0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 -0.3274 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 0.5426 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4632 -0.8193 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 -1.2297 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 1.1306 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 -0.6474 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 0.9394 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 -1.7401 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 2.9207 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 -0.6261 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 0.0093 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 -1.3296 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 0.1272 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0304 0.1031 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7427 1.0831 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -3.1957 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 -0.0348 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -1.6683 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 -2.7980 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 3.5100 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 3.0717 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 3.3031 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8245 -1.3141 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 0.3106 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4928 -2.0582 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0236 1.0890 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6262 -0.6177 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0673 -0.1786 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 1.2480 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7094 0.7314 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8986 2.0691 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0805 -4.2677 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -3.0766 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 -2.8048 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5198 2.2669 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-4-methoxy-1-methyl-3-(3-methylbut-2-enyl)quinolin-2-one
4.2 InChl
InChI=1S/C16H19NO3/c1-10(2)8-9-12-15(20-4)11-6-5-7-13(18)14(11)17(3)16(12)19/h5-8,18H,9H2,1-4H3
4.3 InChlKey
KBMGLVFFJUCSBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C(=CC=C2)O)N(C1=O)C)OC)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
