3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
4.3723 0.1329 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 2.4196 -1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 -0.6758 -0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -5.6222 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 -4.6898 2.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 0.3132 1.1747 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 1.6837 0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0547 2.2830 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 1.4770 0.7453 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5421 2.5337 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 1.9944 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5715 2.0968 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 1.4304 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4574 -0.7569 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4659 1.0752 1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4033 2.4153 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 -2.0736 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 0.9977 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7148 0.5768 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 1.9169 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -3.2670 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 0.4810 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 -0.0540 -2.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7644 1.1401 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 -0.6759 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 -4.5698 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 -1.5369 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0133 0.6423 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9390 -1.1736 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1006 -0.5144 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 1.7007 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1299 3.3119 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 2.3489 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 0.4543 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 2.5937 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 3.5675 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 0.1375 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 2.0982 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 1.5320 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6965 3.1305 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 0.7405 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 3.1292 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -2.1918 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 -2.0164 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 -0.1391 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 2.2549 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3021 -3.1478 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -3.3308 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4053 0.3860 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 0.4357 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7144 2.0432 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7945 -1.2020 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2804 -2.0442 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5275 -1.9951 -2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 -1.7166 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9177 1.1554 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0072 -2.0744 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0730 -0.9020 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 -6.4717 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 26 1 0 0 0 0
4 59 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m0/s1
4.3 InChlKey
PYNXFZCZUAOOQC-LAUBAEHRSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O
4.5 lsomeric SMILES
CCOC(=O)[C@@H](C)C[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O
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
