3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-1.6959 -0.7887 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1235 -0.6451 0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2396 -4.2803 0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5404 2.7841 1.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 -0.8498 -1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9070 3.0573 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1229 1.7975 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 -0.5414 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2051 4.2675 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3390 2.9285 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8570 1.2872 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 1.1299 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 -2.7064 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 -1.8750 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 0.1091 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9208 -0.0483 -1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 -1.3169 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 -1.7872 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 -3.1482 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 -0.5966 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 -3.4373 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 -1.3141 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9306 -2.7201 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9951 0.2742 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -0.4595 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 1.1886 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 0.0184 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3615 1.8768 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2014 0.7069 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3857 1.6360 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7996 3.4532 1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0065 3.2890 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1282 4.1648 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7592 5.1889 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1913 4.3867 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8608 2.0844 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9146 3.8365 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3469 2.7725 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2117 1.7906 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8525 1.5137 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9222 -0.2791 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 -0.5598 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 -2.6896 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7430 0.4848 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 -4.5176 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 -3.2575 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3622 1.3989 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8630 -0.7053 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9987 0.5179 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3486 2.1346 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6207 2.7517 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7673 4.1375 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9673 4.0645 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 19 2 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 25 2 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 32 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 16 2 0 0 0 0
12 40 1 0 0 0 0
13 17 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 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
18 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] 3-methoxybenzoate
4.2 InChl
InChI=1S/C26H22O5/c1-16(2)18-9-7-17(8-10-18)13-24-25(27)22-12-11-21(15-23(22)31-24)30-26(28)19-5-4-6-20(14-19)29-3/h4-16H,1-3H3
4.3 InChlKey
UBOUAALERWOOLY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4=CC(=CC=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
