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
-3.9241 -0.8658 1.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 -3.0977 1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 0.7036 0.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 5.6591 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6905 4.8592 -1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 -0.1526 -1.3624 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5159 -1.5372 -1.0579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7451 -2.4216 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 -2.0355 -0.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3062 -2.0314 -1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -1.5443 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1618 -2.9748 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 -2.0937 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 0.8564 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -2.3010 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -0.3379 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 2.2052 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 -0.6447 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 -1.8512 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 0.1118 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 3.3324 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 -0.1779 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 -0.7776 2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9090 -0.5393 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 0.6339 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 4.6677 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9505 0.6373 3.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1283 -0.0891 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9633 1.0841 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 0.7226 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2715 -1.6223 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9856 -2.3740 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 -3.4664 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 -1.0174 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 -3.1294 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3997 -1.7338 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0522 0.0806 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0486 -2.7042 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4247 -2.9233 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 -4.0149 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2837 -3.2412 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 0.2606 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 2.4104 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1073 2.1368 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -2.4529 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1777 1.0546 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 3.1267 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 3.4081 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 -1.0356 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3307 -1.4753 3.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 -1.1712 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 0.9252 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3132 1.3506 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 0.9170 3.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 0.7394 4.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0565 -0.3704 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 1.7162 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1047 1.0732 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 6.5292 -0.0600 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,4R)-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+/m1/s1
4.3 InChlKey
PYNXFZCZUAOOQC-UTKZUKDTSA-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
