3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
1.5333 0.3034 -1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 -3.4959 -2.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 -2.7319 -0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2447 2.7965 -1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 2.4095 -1.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -1.0240 0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 1.6812 0.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 -2.2287 -0.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4554 -3.1282 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -1.2205 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1315 -2.7172 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9986 1.3627 0.5398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9494 0.1754 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 2.5198 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1936 -2.8271 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 3.7262 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 2.0845 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 2.1399 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 1.4993 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 1.7859 -0.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8720 0.2708 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 -0.1630 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -0.5074 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 -0.2191 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7982 -0.9081 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5624 -0.6197 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8208 -0.9642 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 -1.9658 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 -2.9010 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 -4.1967 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1602 -0.8737 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 -0.6598 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 -3.2255 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -2.9593 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4278 1.1289 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 2.8552 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 4.5377 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 4.1209 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 3.4605 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 1.2940 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8311 2.9251 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7431 1.7136 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 0.4283 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 1.9597 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 1.9691 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 2.2051 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 -0.0606 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 -0.2784 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 -3.8960 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 2.0210 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7292 -0.4660 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0932 0.0468 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9995 -1.1759 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3588 -0.6633 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8182 -1.2760 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 1 0 0 0 0
2 49 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 50 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2R)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C20H28N2O5/c1-13(2)17(19(25)22-11-7-10-15(22)20(26)27)21(3)18(24)16(23)12-14-8-5-4-6-9-14/h4-6,8-9,13,15-17,23H,7,10-12H2,1-3H3,(H,26,27)/t15-,16-,17+/m0/s1
4.3 InChlKey
QXLPHJAUIZITEO-YESZJQIVSA-N
4.4 Canonical SMILES
CC(C)[C@H](C(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)[C@H](CC2=CC=CC=C2)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
