3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
-1.3262 -0.5475 -1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 -0.0982 1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0251 -1.7362 1.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 2.9699 1.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6530 1.5964 1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 2.4554 -1.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 1.2326 0.2519 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 -0.9454 0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 4.8281 -0.9707 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4572 1.0409 0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 3.7371 -3.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6052 -2.7076 -0.1859 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 2.2099 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2062 1.0077 0.6331 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5791 3.4755 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 4.6828 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -0.2387 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2782 -2.1386 0.1687 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5136 -3.4314 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 3.7283 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2483 0.6558 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -3.6607 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0077 -3.4538 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7075 -2.1496 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 0.5865 0.8296 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5176 -0.1540 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7733 -1.3467 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 1.7472 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9370 -2.6020 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -1.1934 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 -3.7041 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 -2.2955 -2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 -3.5508 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 2.0115 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2292 0.8242 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 3.3824 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 3.6515 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 1.6586 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 5.5908 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 4.6146 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 -2.0543 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 -4.2803 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 1.7605 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8751 -0.6152 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5554 -2.9148 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 -4.6449 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 -3.6304 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2480 -2.6857 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -4.4242 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -3.2985 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 -0.0828 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 1.7085 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 4.6049 -3.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 2.8798 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7547 0.5326 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4918 -0.4823 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 -2.7841 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 -3.0646 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 -2.7331 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 -0.2219 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 -4.6812 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -2.1761 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5763 3.6858 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 -4.4084 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 21 2 0 0 0 0
3 24 2 0 0 0 0
4 28 1 0 0 0 0
4 63 1 0 0 0 0
5 28 2 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 44 1 0 0 0 0
9 16 1 0 0 0 0
9 20 2 0 0 0 0
10 21 1 0 0 0 0
10 25 1 0 0 0 0
10 52 1 0 0 0 0
11 20 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 24 1 0 0 0 0
12 57 1 0 0 0 0
12 58 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C21H31N7O5/c1-11(2)15(17(22)29)27-18(30)16(13-8-9-24-20(23)25-13)28-21(33)26-14(19(31)32)10-12-6-4-3-5-7-12/h3-7,11,13-16H,8-10H2,1-2H3,(H2,22,29)(H,27,30)(H,31,32)(H3,23,24,25)(H2,26,28,33)
4.3 InChlKey
MMDYTVSMFNLBAK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)N)NC(=O)C(C1CCN=C(N1)N)NC(=O)NC(CC2=CC=CC=C2)C(=O)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
