3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
3.3650 -0.7170 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1227 -2.2190 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5399 0.1364 1.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5138 0.0136 0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 0.1158 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0593 0.4182 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 0.8996 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2953 1.1619 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 -1.1938 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0220 -0.4119 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 -1.4644 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 0.4105 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 1.9485 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 0.7422 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 1.6512 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3438 0.2704 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 0.7142 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -3.5242 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 1.0475 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4307 -0.3157 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1288 1.4061 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0257 2.1809 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -2.4533 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 2.9713 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6651 2.4287 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2444 -0.2836 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3119 0.9664 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 1.4354 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 -4.2142 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2321 -3.5943 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 -3.8490 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0158 1.2848 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 1.0733 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-6-(3-methyl-2-oxobut-3-enyl)chromen-2-one
4.2 InChl
InChI=1S/C15H14O4/c1-9(2)12(16)7-11-6-10-4-5-15(17)19-14(10)8-13(11)18-3/h4-6,8H,1,7H2,2-3H3
4.3 InChlKey
KIEPJHDAQHMCHO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)OC
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
