3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
0.7466 0.1077 0.8393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 3.4235 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8881 -1.1457 -2.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3384 -0.4170 2.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4852 -0.9921 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7061 -0.8942 0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6612 -3.4062 -0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 2.2143 -0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 3.1880 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 2.2885 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 3.4463 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 1.0401 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 1.0608 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 -0.1406 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 2.3567 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3905 -0.3632 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1917 -0.2850 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -0.6526 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 1.1170 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 -0.8638 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5670 -0.4963 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 -0.7856 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2525 1.0551 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 -0.1108 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5206 0.0453 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 -1.3716 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3680 -1.0592 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 -2.4762 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8438 -2.3200 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9732 -2.5209 -2.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5297 -1.6203 3.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2986 0.1509 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1612 0.4269 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 2.7164 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7940 4.1352 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 2.0930 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 2.8159 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 4.1089 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 3.9568 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 -1.0490 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -0.0589 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3465 -0.7146 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5702 0.3174 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 1.9008 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8759 1.0476 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 -1.5429 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0503 -3.4536 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4390 -2.5823 -3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 -2.9652 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5917 -3.0741 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1717 -1.3966 3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0210 -2.3794 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5716 -1.9989 3.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3411 -0.1750 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1990 0.8825 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0302 0.6096 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1241 -4.1910 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7505 0.7996 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9737 1.1092 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2475 0.3723 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 21 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 29 1 0 0 0 0
7 57 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 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 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
4.2 InChl
InChI=1S/C25H27NO7/c1-30-20-13-16(7-9-19(20)27)8-10-23(28)26-11-5-6-18(25(26)29)12-17-14-21(31-2)24(33-4)22(15-17)32-3/h7-10,12-15,27H,5-6,11H2,1-4H3/b10-8+,18-12+
4.3 InChlKey
XQUXWWVMQPNGGF-KWKAUDIHSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C=C2CCCN(C2=O)C(=O)C=CC3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/2\CCCN(C2=O)C(=O)/C=C/C3=CC(=C(C=C3)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
