3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
1.5033 2.1844 -1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 -0.4840 1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8266 -0.4448 -1.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 -0.7248 -2.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 0.8704 -1.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 -0.5212 -0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 1.0664 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 -0.4611 -1.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 -2.6269 -1.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0316 0.9146 -0.4801 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1040 1.3580 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7109 1.4793 -0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3981 1.6484 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 2.5281 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 0.8341 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 1.4554 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 1.4786 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1294 -1.1141 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9816 -0.3475 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 0.6398 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3687 -1.2523 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 3.9431 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.9831 2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 -2.5838 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5082 0.6128 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 -3.2969 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4687 2.6910 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7033 0.9540 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 -3.2604 2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 3.0184 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 -4.6888 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7221 2.1618 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0820 -4.6509 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -5.3641 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 1.3497 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 1.0986 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1436 2.4565 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 2.4597 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 0.6514 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4094 2.0451 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 2.5810 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 0.3577 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 -1.1225 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 4.3501 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7933 3.9725 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 4.6138 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 2.2038 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 0.9048 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 2.4579 3.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8680 -1.2398 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -3.1828 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 3.3696 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5594 0.2877 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4237 -2.7258 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 3.9519 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 -5.2560 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6084 2.4358 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 -5.1788 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 -6.4461 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -0.9628 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 60 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 42 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 50 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 25 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 22 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
17 20 1 0 0 0 0
17 27 2 0 0 0 0
18 24 1 0 0 0 0
19 43 1 0 0 0 0
20 28 2 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 29 2 0 0 0 0
26 31 2 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 32 1 0 0 0 0
28 53 1 0 0 0 0
29 33 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 34 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C25H26N4O5/c1-14(2)11-20(24(32)33)27-22(30)21(12-15-13-26-18-9-5-3-7-16(15)18)29-23(31)17-8-4-6-10-19(17)28-25(29)34/h3-10,13-14,20-21,26H,11-12H2,1-2H3,(H,27,30)(H,28,34)(H,32,33)/t20-,21+/m0/s1
4.3 InChlKey
QEUQCYFCAJLSKJ-LEWJYISDSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)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
