3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
4.0786 0.7163 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -1.4222 -1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8582 -2.7932 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3875 -0.6324 0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4197 0.4127 0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 1.4961 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 0.8864 -0.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5151 0.9281 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 2.9453 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 -0.4199 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 -0.4810 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1064 -1.6669 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 0.6680 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 0.6333 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 -1.7101 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0171 -0.5574 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3192 1.7974 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 1.7184 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2274 0.4690 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 -2.9880 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 1.5068 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 1.2727 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1237 1.2391 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 -0.1648 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8022 3.3193 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 3.5217 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 3.1603 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 1.5923 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -2.6283 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8907 2.7267 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2625 2.5832 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4314 -2.4548 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8325 -2.6587 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 -4.0566 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3,3-dimethyloxirane-2-carbonyl)-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H14O5/c1-15(2)14(20-15)13(17)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,14H,1-3H3
4.3 InChlKey
VFKJAXDQCDDPCK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(O1)C(=O)C2=C(C=C3C(=C2)C=CC(=O)O3)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
