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
-5.0358 -0.2957 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 -0.5724 1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 0.4630 -1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 5.3762 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 4.3228 1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4739 -0.6459 0.7123 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 -1.9962 0.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7602 -2.7262 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9407 -2.2997 -0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2502 -2.7752 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 -2.1071 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0537 -3.3465 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 -0.9699 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3606 0.4762 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -1.1824 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 -2.4146 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 1.7557 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 -0.8725 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 -0.5650 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -1.7973 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3053 3.0053 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 -0.2324 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 0.9887 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 -0.8153 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8625 0.9673 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 4.2711 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 1.6020 -1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2145 -0.1985 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0910 1.5839 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2669 1.0009 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 -1.9559 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 -3.7988 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 -2.6215 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 -2.1891 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -2.8967 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 -3.7930 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 -0.5252 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 -3.0352 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 -4.3104 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 -3.4936 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0315 -0.9353 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4208 -3.1316 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3796 1.7680 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6222 1.7331 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1903 0.1534 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5839 -2.0478 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 2.9925 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1202 3.0329 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 1.6342 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3991 0.8754 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9633 -1.7503 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 1.4352 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3380 1.7055 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9010 0.9584 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5655 2.5873 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1302 -0.6522 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1322 2.5180 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2233 1.4811 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 6.2020 0.4262 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,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-DYESRHJHSA-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
