3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-7.3477 -2.0192 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 -0.4659 2.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 2.0471 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 -0.7947 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6309 1.0774 0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 -1.1080 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 -0.2156 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1489 -0.4981 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 3.4719 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9352 -1.4112 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0242 -1.1026 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 -1.2568 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 2.1343 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0207 -1.7175 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2958 -1.7182 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3848 -1.4096 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -2.3119 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 -1.2072 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -2.3019 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5164 4.4434 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 3.6987 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 -1.2526 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5399 -3.3805 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 5.6990 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 4.9544 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 5.9545 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6761 -1.2622 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9033 -3.3899 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4714 -2.3307 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9341 -2.3264 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4877 -0.7987 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 1.2433 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 -1.4139 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 -0.8681 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 -2.2463 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7264 -1.9479 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9459 -1.4063 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 -0.2311 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 -3.2700 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 4.2585 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 2.9632 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 -0.4119 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1125 -4.2123 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 6.4777 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 5.1569 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 6.9327 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1181 -0.4405 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5229 -4.2218 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5327 -2.3388 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4942 -3.2283 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9927 -2.5415 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8925 -1.4701 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 30 1 0 0 0 0
2 8 2 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 3 0 0 0
9 13 1 0 0 0 0
9 20 2 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 16 2 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 19 2 3 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(4-methoxyanilino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
4.2 InChl
InChI=1S/C25H22N2O3/c1-30-22-17-15-21(16-18-22)26-25(29)23(14-8-11-19-9-4-2-5-10-19)27-24(28)20-12-6-3-7-13-20/h2-18H,1H3,(H,26,29)(H,27,28)
4.3 InChlKey
LPISDXUMECIXLL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)NC(=O)C(=CC=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
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
