3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.4831 -0.1140 0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1043 1.2940 0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 0.0254 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 -3.5039 -0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6832 1.7880 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 -1.5621 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -0.2707 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 -1.3534 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9585 -2.3399 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 -0.6697 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 -1.6228 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 0.7097 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -1.9346 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 0.3580 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4720 -0.9508 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 0.1125 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 -0.5815 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 1.0061 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 0.3121 2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 1.1059 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 2.6508 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9685 3.3970 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 -0.9204 -2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 3.0643 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 -2.6234 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 1.6968 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 -2.9409 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 -1.2012 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 -1.1943 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 0.3898 3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2192 1.7993 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9770 2.7322 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 3.1081 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7332 4.4469 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 3.3484 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3519 2.9431 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 -1.9331 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -0.8962 -3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 -0.6572 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 2.9542 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 3.6816 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 3.5615 -1.9358 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 16 1 0 0 0 0
3 23 1 0 0 0 0
4 9 2 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 3 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2,3-dimethoxyphenyl)methylidene]-6-ethoxy-1-benzofuran-3-one
4.2 InChl
InChI=1S/C19H18O5/c1-4-23-13-8-9-14-16(11-13)24-17(18(14)20)10-12-6-5-7-15(21-2)19(12)22-3/h5-11H,4H2,1-3H3
4.3 InChlKey
RVQQHGIEKYJUMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C=C1)C(=O)C(=CC3=C(C(=CC=C3)OC)OC)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
