3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
4.0870 2.9637 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 -0.7561 2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 -4.2239 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 -4.1027 0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 4.3052 -0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 -1.6536 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 0.4771 0.8200 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9687 0.8117 0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7852 1.7380 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 2.8859 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 2.3025 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -0.7660 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 0.0435 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -1.0432 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 0.1938 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 -2.0313 0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7177 -0.6531 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 -1.3420 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9103 -1.8577 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 -3.5406 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5192 0.1642 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3377 -3.0859 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 0.8843 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 0.8356 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 2.2759 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5793 2.2273 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 2.9474 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7662 0.3483 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8936 0.6764 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 1.7875 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0912 1.7942 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 3.7775 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 3.1137 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 -1.6489 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -0.6597 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8772 -1.0119 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 0.4090 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0242 1.0386 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 -1.8966 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 -1.7450 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 -0.4750 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4617 -1.6808 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 -1.6489 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -2.0442 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 -1.6870 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 -3.9571 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1834 -2.9529 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3968 -3.3118 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 0.3719 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0619 0.2876 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 -5.1907 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 2.8314 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 2.7383 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6242 4.6008 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 2 0 0 0 0
3 20 1 0 0 0 0
3 51 1 0 0 0 0
4 20 2 0 0 0 0
5 27 1 0 0 0 0
5 54 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(4-hydroxyphenyl)-2-[[2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3-/t15?,17?,18-/m0/s1
4.3 InChlKey
SLWSWKGGZQCLDU-ZRUKUQQCSA-N
4.4 Canonical SMILES
CC/C=C\CC1C(CCC1=O)CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=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
