3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
-2.4385 -0.0217 -1.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9708 -0.7040 0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1190 -2.7865 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 0.4665 0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 -0.7721 -1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1097 2.9312 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3552 -0.5710 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 1.7981 -0.7007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 1.1127 -0.5213 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6000 1.2124 0.9459 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 -3.0245 0.5236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1429 1.5098 -0.1302 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1358 2.6623 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9075 -1.8532 -0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6918 4.0100 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 -3.0550 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 0.2449 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 -2.9887 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 5.1314 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 3.8577 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 -1.8447 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -4.2629 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 1.2490 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 1.6885 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -0.1548 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3490 -0.7380 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 1.8259 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 -0.0348 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -1.9849 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2251 -0.5701 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 -2.5197 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6854 -1.8137 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 -3.9580 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 1.2985 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 2.3750 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3074 2.8066 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 -2.0215 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7349 4.3084 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -3.0651 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 -2.1484 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -0.2412 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 -3.8941 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8472 -2.9348 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -2.1276 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 2.3757 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 5.2667 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 6.0820 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 4.9075 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 3.2015 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 4.8279 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 3.4541 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2239 -4.2206 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 -5.1955 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -4.2929 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3675 1.3738 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 2.7822 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 -0.7392 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 1.6958 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 -2.5530 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7846 -0.0297 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3395 -3.4879 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5946 -2.2324 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 21 1 0 0 0 0
2 57 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 25 2 0 0 0 0
6 27 2 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 45 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 27 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 58 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
31 32 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C22H30N4O6/c1-5-13(4)18(21(30)31)25-19(28)16(10-12(2)3)23-17(27)11-26-20(29)14-8-6-7-9-15(14)24-22(26)32/h6-9,12-13,16,18H,5,10-11H2,1-4H3,(H,23,27)(H,24,32)(H,25,28)(H,30,31)/t13?,16-,18-/m0/s1
4.3 InChlKey
NKLARHDZJWJDSF-DLJHKNHVSA-N
4.4 Canonical SMILES
CCC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)C2=CC=CC=C2NC1=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
