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
-4.5658 -0.1564 1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 -0.8143 -1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 0.4301 1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 5.3800 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 4.3896 -1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 -0.6133 -0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 -1.9789 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8375 -2.6887 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 -2.3476 0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3301 -2.7498 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -2.0996 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 -3.4459 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 -1.0324 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 0.4824 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5112 -1.1517 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 -2.4466 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 1.7871 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4761 -0.8980 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 -0.5510 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 -1.8459 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 3.0079 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 -0.2754 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1631 1.1237 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7472 -0.9747 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 1.0240 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3920 4.2996 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0024 1.9716 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9823 -0.3746 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 1.6241 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2270 0.9248 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3643 -1.9730 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 -2.4888 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 -3.7709 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -2.2704 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 -2.8382 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3097 -3.7794 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6519 -0.4605 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4548 -3.6019 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 -4.3957 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8821 -3.1808 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 -0.8789 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 -3.1772 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 1.7804 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 1.8246 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 0.1584 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -2.1248 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3562 2.9758 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 3.0159 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 1.6119 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2276 0.9957 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -1.9986 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2512 1.6183 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 1.5003 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9459 2.0691 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4248 2.9692 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7562 -0.9210 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4255 2.6383 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1885 1.3921 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 6.2225 -0.2333 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-[[(2S,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-UWJYYQICSA-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
