3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
1.0071 -2.3557 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1219 1.0356 1.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -1.8479 -2.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3109 -1.3854 -1.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 5.4496 -1.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 2.4139 2.9171 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 -2.8705 1.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 -4.3139 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 -2.5141 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 -4.8786 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 -3.8082 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -0.0553 -0.1793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4478 -0.5348 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 -1.9990 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 -0.4043 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 1.4239 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 0.1518 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -1.2843 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 -0.1456 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 1.9869 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 2.2137 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 -1.0326 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -1.5978 -1.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 0.4766 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 3.3396 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 3.5666 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 1.3153 1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 0.2943 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 4.1295 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 1.6415 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 -2.7377 -3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -0.7198 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 1.1340 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4408 -2.2965 -2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3208 -0.8943 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3976 0.9595 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0475 -0.0547 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 6.1988 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 -4.6494 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0111 -4.5608 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 -2.1710 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9518 -1.7311 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -5.8620 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 -4.9673 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1423 -3.8551 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7013 -3.9155 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 -0.5769 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 -0.3285 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8960 -0.0229 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 1.3855 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 1.8361 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1883 -2.2806 -2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 3.7721 -2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 4.1232 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2429 1.8066 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 -3.0894 -3.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3963 -2.2254 -4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 -3.6269 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3918 -1.3839 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5291 1.9281 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 -1.8719 -3.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 -3.2784 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5146 -2.4595 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8268 -1.6845 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9636 1.6127 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1194 -0.1908 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8781 6.2381 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 5.8288 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7613 7.2271 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 29 1 0 0 0 0
5 38 1 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 50 1 0 0 0 0
21 26 2 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
23 52 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 35 1 0 0 0 0
32 59 1 0 0 0 0
33 36 2 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylchromen-2-one
4.2 InChl
InChI=1S/C31H31NO6/c1-35-22-13-11-21(12-14-22)23(17-27(33)32-15-7-8-16-32)29-25(36-2)19-26(37-3)30-24(18-28(34)38-31(29)30)20-9-5-4-6-10-20/h4-6,9-14,18-19,23H,7-8,15-17H2,1-3H3
4.3 InChlKey
PROGRNRRJJYCNX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(CC(=O)N2CCCC2)C3=C(C=C(C4=C3OC(=O)C=C4C5=CC=CC=C5)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
