3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 0 0 0 0 0 0999 V2000
-3.3069 2.8531 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 0.1141 -2.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8958 -1.2513 -0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 0.9430 -1.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6644 3.0025 2.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0272 -3.5381 0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 1.5694 -0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 -0.7716 0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 2.7446 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 2.7077 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9011 2.8417 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 -0.6829 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0862 0.3532 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 -1.4745 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 -1.4161 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -1.6462 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6754 -1.1306 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 0.0515 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 -0.1795 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -1.5907 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -1.0752 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5542 -1.3054 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3057 0.1369 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 -0.7129 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 2.9374 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6272 -0.0802 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8593 -0.9299 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9040 -0.6136 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 2.9399 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -2.4800 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0224 -2.3163 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5030 3.5965 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 1.8499 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 2.6799 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 3.6067 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6412 1.9850 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6002 3.7648 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 1.6788 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 -2.2203 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 -1.5091 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -1.8977 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 -0.9468 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 -1.7758 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7231 -0.8495 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1100 0.5490 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7584 -0.9419 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4407 0.1653 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0760 -1.3379 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9329 -0.7811 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7459 3.8002 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 3.0155 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7801 2.0072 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1754 -1.9927 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5270 -3.2757 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4456 -1.5901 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 18 2 0 0 0 0
5 25 2 0 0 0 0
6 30 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 38 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 3 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[3-(4-acetyloxyphenyl)-2-benzamidoprop-2-enoyl]amino]propyl acetate
4.2 InChl
InChI=1S/C23H24N2O6/c1-16(26)30-14-6-13-24-23(29)21(25-22(28)19-7-4-3-5-8-19)15-18-9-11-20(12-10-18)31-17(2)27/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,24,29)(H,25,28)
4.3 InChlKey
HAQXHGCJEOGDMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCCCNC(=O)C(=CC1=CC=C(C=C1)OC(=O)C)NC(=O)C2=CC=CC=C2
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
