3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.1904 -0.3861 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5925 -1.0380 0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 -3.7455 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 2.0317 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1330 -0.1531 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 -2.4891 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 -1.1161 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2226 -1.3165 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -2.6970 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -0.5981 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -3.4023 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -1.5033 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 -1.0112 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 0.3471 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 -2.8912 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 1.0431 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 2.3279 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 0.8986 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 2.8981 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8094 2.1834 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 0.3740 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2923 3.0931 2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 0.6816 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 2.4804 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7972 3.9887 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3582 0.4768 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5952 -4.4683 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 -1.8026 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 -3.5761 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 0.5990 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 0.3516 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5528 3.8991 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9660 2.6276 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 0.7502 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3251 0.8710 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4253 3.6618 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1154 3.7905 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6202 2.4219 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2585 2.1808 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3095 2.0302 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8234 4.3665 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3016 4.3048 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2514 4.4529 0.6311 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 12 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 23 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 3 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
4.2 InChl
InChI=1S/C20H18O5/c1-3-23-19(21)12-24-15-7-8-16-17(11-15)25-18(20(16)22)10-14-6-4-5-13(2)9-14/h4-11H,3,12H2,1-2H3
4.3 InChlKey
NBXAKLAUUGOAFM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)COC1=CC2=C(C=C1)C(=O)C(=CC3=CC=CC(=C3)C)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
