3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.4531 -1.4798 0.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4422 -2.9220 2.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 -5.6193 0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5175 -4.8284 -1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5135 -2.4254 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0801 0.1145 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 0.3515 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 1.1936 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.4385 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 1.9551 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 -1.2890 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5953 -0.3328 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1926 1.4757 2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2334 1.8424 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 3.0032 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9102 0.0745 -2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 2.5316 2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 1.1510 -2.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 3.2875 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4539 -2.3340 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 -3.2459 0.1126 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8525 -2.6622 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 -4.6195 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 -1.2592 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 -0.2162 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 1.1695 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 1.5531 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 2.0666 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7665 2.8663 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 3.3798 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1483 3.7796 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 0.3219 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 -2.0467 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -1.4014 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 -1.1613 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 0.8969 3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 2.6730 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 3.5968 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6874 -0.4452 -2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 2.7733 3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4978 1.4504 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 4.1049 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 -3.3192 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 -1.9255 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 -3.2923 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 -2.6956 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -1.1484 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 -0.3790 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 -6.5043 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 0.8841 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 1.7701 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 3.1800 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 4.0913 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 4.8026 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 49 1 0 0 0 0
4 23 2 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpent-4-enoic acid
4.2 InChl
InChI=1S/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/b11-8+/t24-/m1/s1
4.3 InChlKey
ZFMHHKMOLFNMMV-NOENIZQJSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CCC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C[C@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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
