3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-1.9849 -1.1551 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -2.3929 -0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3128 -4.2916 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 -2.1447 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2162 3.7395 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0137 3.9552 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5665 2.5441 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 -0.0759 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5040 4.0569 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1611 4.7152 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0974 2.1152 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 1.6533 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 -3.3238 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0573 -1.9322 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 -2.0132 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 0.7956 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 0.3336 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2917 -1.4713 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -3.3449 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 -1.6691 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3062 -4.3436 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 -2.6853 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 -4.0090 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -1.0767 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5753 -1.0981 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 0.1891 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 1.3499 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6394 0.1680 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5749 2.5647 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 2.5538 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2966 1.3719 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4175 4.9214 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8964 4.4895 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7098 3.6165 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8211 5.1050 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1276 3.5392 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 4.6710 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4545 5.7699 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 4.3011 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 2.7960 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 1.9658 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 0.4728 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 -0.3514 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0752 -2.1487 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 -0.6457 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 -5.3599 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 -4.7825 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 -0.4428 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6262 -0.6912 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 1.3871 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2194 -0.7490 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 3.4432 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3710 1.3744 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 5.1186 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0894 5.7602 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 4.8899 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 19 2 0 0 0 0
4 25 2 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 33 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
12 17 2 0 0 0 0
12 41 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
14 18 2 3 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C27H24O5/c1-17(2)19-6-4-18(5-7-19)14-26-27(29)23-13-12-22(15-25(23)32-26)31-16-24(28)20-8-10-21(30-3)11-9-20/h4-15,17H,16H2,1-3H3
4.3 InChlKey
QHFORRWSJISXHY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OCC(=O)C4=CC=C(C=C4)OC
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
