3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-2.8878 -0.1200 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8755 0.3714 -0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 3.2401 -0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7014 -2.6242 -1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2512 0.1173 1.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1189 0.7340 1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8838 -3.2673 0.8405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 1.9335 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 0.5657 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.8052 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3467 2.1859 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 0.8352 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 0.0111 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 2.2567 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 0.8738 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 4.2643 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 0.5753 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 -0.7517 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9247 -0.2124 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 0.3458 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 0.2197 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 -1.1681 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 -1.6916 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 -0.3037 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4943 -0.9746 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -1.7852 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4919 -1.2594 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0232 -2.2387 1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1793 -3.0130 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5984 -3.0208 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 1.0957 2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 -1.0530 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 2.8966 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 4.7084 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 4.7884 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 4.4472 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 1.3912 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 0.9674 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 -1.4893 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4922 -1.6675 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6433 -0.1928 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 -1.6519 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5916 -2.4642 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0805 -3.8512 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 -3.7639 -3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2103 -2.1833 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 -3.5120 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8445 1.3131 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1995 0.7115 3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5996 2.0359 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 20 2 0 0 0 0
7 28 2 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 17 2 3 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 27 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 41 1 0 0 0 0
26 29 2 0 0 0 0
26 42 1 0 0 0 0
27 40 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,5-dimethoxybenzoate
4.2 InChl
InChI=1S/C24H19NO6/c1-14-8-19(30-24(27)16-10-17(28-2)12-18(11-16)29-3)13-20-22(14)23(26)21(31-20)9-15-4-6-25-7-5-15/h4-13H,1-3H3
4.3 InChlKey
GPYTWTFYNHNCNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1C(=O)C(=CC3=CC=NC=C3)O2)OC(=O)C4=CC(=CC(=C4)OC)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
