3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
5.6899 5.3802 0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2331 1.4370 1.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 0.5591 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4874 -2.6494 -2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 -0.0995 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 -0.3026 0.5734 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 2.6576 -0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 -5.2896 1.0481 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 -1.3278 -0.3516 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5562 -0.1386 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 0.2041 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 1.4829 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 -1.0472 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3998 3.0946 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 3.7572 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 0.5108 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 -2.7068 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 0.0575 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5185 4.3276 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 4.9754 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -1.6269 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 -3.1329 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 -3.5706 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 -1.2299 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7392 -4.4220 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 -4.8401 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 -1.8417 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 -0.2426 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -1.4660 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 0.1332 -1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 -0.4786 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -2.1299 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 1.2687 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8098 1.3621 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9868 1.5222 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8580 1.2894 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2122 1.6095 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0833 1.3766 2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2603 1.5367 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -1.1362 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9438 -1.0703 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 0.6395 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3946 0.2673 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 -0.6240 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 1.3467 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4073 1.6114 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0430 2.3137 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7690 3.3386 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 4.0238 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 3.4579 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5515 4.6900 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2458 4.1041 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7352 5.8141 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 4.7741 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -2.4946 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0882 -3.2725 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 -4.8022 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 -5.5517 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -2.6108 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 0.2418 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 -2.9209 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 0.8980 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 -1.4061 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 -2.5597 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8648 -2.9454 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5230 1.8387 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 1.7099 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9624 1.5782 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9480 1.1624 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1287 1.7336 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1210 1.3192 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2143 1.6043 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 21 1 0 0 0 0
4 61 1 0 0 0 0
5 31 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 25 2 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 18 1 0 0 0 0
13 21 2 0 0 0 0
14 19 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 20 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
23 26 2 0 0 0 0
23 56 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 68 1 0 0 0 0
36 38 2 0 0 0 0
36 69 1 0 0 0 0
37 39 2 0 0 0 0
37 70 1 0 0 0 0
38 39 1 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
4.2 InChl
InChI=1S/C31H33N3O5/c1-22-20-25(8-9-26(22)39-21-23-6-3-2-4-7-23)29(35)27-28(24-10-12-32-13-11-24)34(31(37)30(27)36)15-5-14-33-16-18-38-19-17-33/h2-4,6-13,20,28,35H,5,14-19,21H2,1H3/b29-27+
4.3 InChlKey
VVYIXKBHQQSREP-ORIPQNMZSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=NC=C4)O)OCC5=CC=CC=C5
4.5 lsomeric SMILES
CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=NC=C4)/O)OCC5=CC=CC=C5
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
