3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
0.1492 1.4578 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 -0.1067 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 0.8124 1.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -1.5074 2.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1125 -0.2332 -2.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0464 0.7053 -2.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 -4.8602 -0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 2.1944 0.6346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 0.8806 -0.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 0.4277 0.3023 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 2.1296 0.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8206 2.9293 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 2.7568 2.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 2.7367 1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 2.1982 -0.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6711 1.9159 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 3.1351 -1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 0.6839 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8430 4.4768 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 3.3880 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 0.2860 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7651 -0.8121 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 -1.0710 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6323 -1.0905 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 -1.7575 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 -2.3144 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2324 -2.9815 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 -1.5145 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -1.9008 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 -3.2597 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8651 -0.1258 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6333 -2.7877 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -3.1739 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 -3.6174 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 2.5627 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 2.5961 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 3.9894 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 3.5523 3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6450 1.8008 3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 3.7507 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 2.1162 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 2.6447 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 2.6770 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 0.4015 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 5.1521 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 4.3497 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 4.9708 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 4.0648 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 2.4566 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 3.8402 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 1.1599 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9713 -2.5683 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 -3.7280 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 -0.8811 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4151 -1.6082 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 -4.2141 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5313 -3.1212 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 -3.8188 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7126 -2.2777 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 0.4186 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2768 -5.0008 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 31 1 0 0 0 0
5 60 1 0 0 0 0
6 31 2 0 0 0 0
7 34 1 0 0 0 0
7 61 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 44 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
25 27 2 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 32 1 0 0 0 0
28 54 1 0 0 0 0
29 33 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2-[[(2R)-1-[(2S)-2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid
4.2 InChl
InChI=1S/C24H27N3O7/c1-13(2)19(25-21(30)14-8-10-15(28)11-9-14)23(32)27-12-4-6-17(27)22(31)26-20-16(24(33)34)5-3-7-18(20)29/h3,5,7-11,13,17,19,28-29H,4,6,12H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)/t17-,19+/m1/s1
4.3 InChlKey
IVYXJYNRIKSGRV-MJGOQNOKSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)NC2=C(C=CC=C2O)C(=O)O)NC(=O)C3=CC=C(C=C3)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
