3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-0.3287 -0.6100 -1.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 0.5098 0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 0.5290 1.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 -0.4167 -2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6183 -3.5966 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2763 -2.5230 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -0.2165 0.9781 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 0.1012 -0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 -1.7010 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 -1.2947 -1.8351 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 -1.2315 1.1373 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9300 -1.3940 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 -0.0195 3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4461 0.4374 2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0488 -0.0399 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1043 0.9299 -0.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0244 -0.6942 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 2.0406 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 3.1346 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 -0.0115 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1132 -1.4488 -0.6179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3993 -0.5238 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3865 -0.8504 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 -1.4674 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 3.0501 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 4.2303 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 -1.2622 -2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1114 -2.5598 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3712 -1.0279 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6314 -2.2654 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 4.0612 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3361 5.2413 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4837 -1.8249 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 5.1566 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 -2.4426 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 -2.1592 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 -1.7001 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 -2.1388 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 -0.0511 4.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 0.6592 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 1.5254 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 0.0871 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 1.4046 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 1.6781 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 2.4894 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 -2.6673 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5284 -0.5333 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6676 -1.7633 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 2.2034 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 4.3061 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 -0.4395 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8904 -1.0403 -2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 -2.1680 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -0.5566 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7443 -2.7524 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 3.9949 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 6.0940 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2500 -1.9644 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 5.9436 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4807 -3.0623 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 -4.2866 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 28 1 0 0 0 0
5 61 1 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
9 46 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 23 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 47 1 0 0 0 0
23 24 1 0 0 0 0
23 29 2 0 0 0 0
24 30 2 0 0 0 0
25 31 1 0 0 0 0
25 49 1 0 0 0 0
26 32 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
29 33 1 0 0 0 0
29 54 1 0 0 0 0
30 35 1 0 0 0 0
30 55 1 0 0 0 0
31 34 2 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
4.2 InChl
InChI=1S/C25H26N4O6/c1-15(24(33)34)26-21(30)19-12-7-13-28(19)23(32)20(14-16-8-3-2-4-9-16)29-22(31)17-10-5-6-11-18(17)27-25(29)35/h2-6,8-11,15,19-20H,7,12-14H2,1H3,(H,26,30)(H,27,35)(H,33,34)/t15-,19-,20-/m0/s1
4.3 InChlKey
DITRIBBCCIYTHU-YSSFQJQWSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4NC3=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
