3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 0 0 0 0 0 0999 V2000
-0.1081 -0.6040 0.7687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 -3.7502 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3935 -0.7472 1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2390 3.1003 -1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1569 1.5461 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7233 -0.3362 1.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1921 2.2949 0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0358 1.8566 -1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 -2.3646 -0.7704 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 -2.8386 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 -2.1376 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 -3.3968 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -1.1050 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7502 -1.3176 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 0.0528 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -2.6363 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 0.4432 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 1.5989 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 -0.3421 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 -1.4825 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4626 0.0284 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8802 1.9693 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8434 1.1841 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 -1.6951 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 -0.6526 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5612 -0.9858 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 0.6678 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5255 0.0012 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 1.6549 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2592 1.3215 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9204 -1.9114 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1928 3.8459 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6319 2.3952 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9161 -1.7074 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0612 2.4811 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0459 3.5687 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9573 -3.6484 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -2.1366 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4049 -2.8721 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 -1.7169 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 -4.1326 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5099 -3.9174 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 0.8171 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7446 2.1700 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 -1.2211 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 -0.5221 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 -2.6944 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 -2.0268 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1263 0.9858 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8146 2.6820 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2583 -1.6540 2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4615 -2.6231 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7944 -2.4099 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 3.2688 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 4.2391 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6580 4.7106 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6926 2.5937 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5251 1.9068 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0928 3.3478 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9209 -1.7941 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 -2.0332 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8913 -2.3520 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5146 4.5052 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6453 3.2855 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7132 3.7101 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
5 23 1 0 0 0 0
5 33 1 0 0 0 0
6 28 1 0 0 0 0
6 34 1 0 0 0 0
7 30 1 0 0 0 0
7 35 1 0 0 0 0
8 35 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-methoxy-4-[(E)-3-oxo-3-[(3E)-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
4.2 InChl
InChI=1S/C27H29NO8/c1-17(29)36-21-10-8-18(14-22(21)32-2)9-11-25(30)28-12-6-7-20(27(28)31)13-19-15-23(33-3)26(35-5)24(16-19)34-4/h8-11,13-16H,6-7,12H2,1-5H3/b11-9+,20-13+
4.3 InChlKey
QLGWATTXCFBRGY-ZEQSIELKSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C=C(C=C1)C=CC(=O)N2CCCC(=CC3=CC(=C(C(=C3)OC)OC)OC)C2=O)OC
4.5 lsomeric SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)N2CCC/C(=C\C3=CC(=C(C(=C3)OC)OC)OC)/C2=O)OC
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
