3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 0 0 0 0 0 0999 V2000
2.9577 4.1579 1.3034 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 -0.0145 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 -4.1769 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 0.8597 -0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0353 2.5247 1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 -5.5777 0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 1.3292 1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4911 -1.8334 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -2.0870 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 -1.1292 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 -2.8833 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 -1.4526 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0523 -0.5728 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 0.0159 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 -0.3852 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7769 -2.7109 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 0.6849 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9223 -1.1593 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 -3.3343 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 -1.2731 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.8967 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 -4.4551 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8146 0.5876 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7203 2.4470 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3130 1.8062 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 -1.5378 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3623 -0.8362 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8788 -1.3653 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7462 -0.6639 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5043 -0.9285 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 1.6866 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 3.0019 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 3.7596 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 3.4857 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 4.8231 -1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 5.3105 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 0.2792 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4263 -3.5612 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 -1.9259 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -3.5882 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2857 0.1014 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 3.3861 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1745 2.2581 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 -1.8725 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 -0.6327 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4691 -1.5696 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2338 -0.3253 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5818 -0.7941 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5399 4.5206 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6459 3.6233 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 4.1205 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8097 2.9183 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 5.3983 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 6.2883 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 36 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
6 22 2 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 18 2 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 24 2 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
32 34 2 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
35 36 2 0 0 0 0
35 53 1 0 0 0 0
36 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] thiophene-2-carboxylate
4.2 InChl
InChI=1S/C29H18O6S/c1-32-22-10-5-9-18-13-23(34-28(18)22)21-16-27(30)33-25-14-19(17-7-3-2-4-8-17)24(15-20(21)25)35-29(31)26-11-6-12-36-26/h2-16H,1H3
4.3 InChlKey
PPLPGBYBJJUNTK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1OC(=C2)C3=CC(=O)OC4=CC(=C(C=C34)OC(=O)C5=CC=CS5)C6=CC=CC=C6
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
