3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-3.2738 1.1841 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5388 -0.3426 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2586 1.4998 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 -0.8780 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 0.1244 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 -0.7773 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1660 -0.6188 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3147 -0.0186 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -0.5545 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 0.0783 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 -1.5525 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 0.7532 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 -1.2339 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 1.0719 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3519 0.3012 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 0.4112 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -0.4753 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6940 -0.1415 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1174 1.0380 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 -1.0133 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4759 1.3544 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9507 -0.6970 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3925 0.4869 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8029 0.5676 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 0.9646 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6292 -1.5818 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 -1.2367 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2110 -1.0659 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2484 -1.4124 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4493 -1.8564 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2321 -2.5766 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 1.5762 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -2.0366 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1797 2.0999 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 1.4693 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -1.5263 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4435 1.7311 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2639 -1.9387 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8213 2.2735 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6646 -1.3723 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4505 0.7324 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2992 0.2667 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 15 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 2 3 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-oxo-5-[4-(2-phenylethenyl)anilino]pentanoic acid
4.2 InChl
InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)
4.3 InChlKey
FTXJWRRYLLRFMG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC2=CC=C(C=C2)NC(=O)CCCC(=O)O
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
