3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-1.6626 0.8991 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 1.0735 -0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 4.3574 0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 -3.7334 -1.1049 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.8528 -3.8023 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6036 -3.2325 -0.0019 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.5118 2.9019 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 1.5111 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 1.9291 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9260 3.2524 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 1.6647 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 0.8678 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 3.7100 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 3.0713 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 1.7537 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 -0.3516 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 -0.8100 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 0.4558 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 -0.9934 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2772 -1.0462 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9809 -0.1024 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8958 -0.1778 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2740 -1.6580 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6141 -1.4189 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6057 -1.4716 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6423 -1.3305 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 -1.4058 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9305 -1.9823 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6595 -2.1007 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5885 -1.8304 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 -0.2142 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 4.7908 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 3.6704 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5783 2.6169 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 -0.7745 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -0.7325 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7825 -0.8074 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7661 -0.9047 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7616 0.3962 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 0.2619 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1203 -1.5571 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -1.6616 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9178 -1.7495 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 -1.8847 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9708 -2.6833 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3760 -1.2336 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6000 -2.2056 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
5 6 2 0 0 0 0
6 28 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 12 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 3 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 25 2 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
29 30 2 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
M CHG 2 4 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
6-[(4-ethenylphenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C24H17NO5/c1-2-16-3-5-18(6-4-16)15-29-20-11-12-21-22(14-20)30-23(24(21)26)13-17-7-9-19(10-8-17)25(27)28/h2-14H,1,15H2
4.3 InChlKey
RLRSPNZZKZSOFX-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=O)C(=CC4=CC=C(C=C4)[N+](=O)[O-])O3
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
