3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.2813 -0.0086 -0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 0.8346 -0.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 -3.3708 0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 0.5608 2.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 1.5458 1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -1.6250 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0583 -0.3193 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 -1.1570 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 -2.2442 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 -2.1414 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0937 0.5303 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 -1.2695 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -0.2124 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 0.0312 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6335 -1.2912 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6912 0.6513 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7257 -0.1102 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 1.6432 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 0.8815 -1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1016 1.7581 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 1.5740 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 1.3165 2.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1024 2.4222 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 -3.1579 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 1.5464 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 -2.2062 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6541 -1.6585 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3861 -0.7868 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 2.3296 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 0.9712 -2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8248 2.5302 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 2.1418 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 0.6562 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 1.7315 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9036 1.7844 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4837 2.9896 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7709 3.1257 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 21 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 3 0 0 0
10 15 2 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
4.2 InChl
InChI=1S/C18H14O5/c1-11(19)22-13-7-8-14-16(10-13)23-17(18(14)20)9-12-5-3-4-6-15(12)21-2/h3-10H,1-2H3
4.3 InChlKey
GHOSPGSHHGDMKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=CC=C3OC)O2
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
