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
-2.9862 0.0840 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7652 0.9563 -0.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 3.3426 0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 1.0968 -0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5290 -1.4529 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 -0.4709 1.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 -3.2917 -0.5063 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1248 2.2024 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 0.8594 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 2.3381 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 0.9517 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 0.4101 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 3.1521 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4691 1.3535 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1848 2.7106 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 0.5885 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -0.3821 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8871 -0.7306 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 -0.0011 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 0.5468 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7917 0.1886 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 -1.6537 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2306 -1.0907 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3374 -2.0120 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1513 -0.8880 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 -1.8654 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6365 -2.1739 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7385 -3.1077 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7739 1.1182 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8961 -2.7790 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 -0.6341 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3527 4.1942 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 3.4261 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 1.3682 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1390 1.5521 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3174 -2.3798 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -3.0224 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7503 -0.0356 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 -1.8221 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6140 -2.3441 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2171 -4.0172 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1301 0.1522 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5023 1.8873 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8132 1.3675 -2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9615 -2.8942 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 -3.5289 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7799 -2.9405 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 30 1 0 0 0 0
6 19 2 0 0 0 0
7 27 2 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
11 16 2 3 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
26 28 2 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
29 42 1 0 0 0 0
29 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
4. 国际命名与标识
4.1 IUPAC Name
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
4.2 InChl
InChI=1S/C23H17NO6/c1-27-18-6-3-15(12-20(18)28-2)23(26)29-16-4-5-17-19(13-16)30-21(22(17)25)11-14-7-9-24-10-8-14/h3-13H,1-2H3
4.3 InChlKey
XSIBRLDRJXJYLK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC=NC=C4)O3)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
