3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-5.0435 0.6677 1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6897 -3.6651 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 -1.0503 2.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 -4.1474 2.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 -0.5153 -1.8648 N 0 0 3 0 0 0 0 0 0 0 0 0
2.0955 -1.3933 -1.6065 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 0.1242 -0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4580 -1.1892 0.3790 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9085 -1.5085 0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0244 -2.6208 2.2356 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 5.0986 -0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 0.8649 -3.7393 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 -1.4349 -2.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7519 -0.9608 -3.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -0.5623 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -0.8877 -4.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -0.0288 -3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6278 -0.8182 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 -1.7767 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1023 -2.0738 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7688 1.4893 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4563 -0.1725 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 -2.7603 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 -2.5023 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -0.1151 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 -1.5779 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 1.7557 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 -3.2499 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -1.8526 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 1.1872 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 3.0528 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 0.6707 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -3.0504 3.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 1.8471 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 1.7359 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 3.2650 2.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 0.8828 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 2.1800 3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4689 3.0558 -1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 2.9447 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 4.1826 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 3.6046 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 1.3046 -2.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 -2.4654 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -1.6319 -4.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 0.0351 -3.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 -0.9461 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2279 0.4593 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 -0.4781 -5.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 -1.9018 -4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 1.0160 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5934 -0.0526 -3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8071 -0.9318 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6090 -2.8325 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6379 2.1582 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 1.7274 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -3.2780 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 -0.4543 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1614 0.0484 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9280 -1.6280 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3748 -2.9060 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9342 -1.2293 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 -0.3623 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4066 -3.3613 3.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 -3.8761 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2348 -2.1991 4.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 1.2482 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 4.2696 2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 0.0381 3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 2.3449 4.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2140 3.5826 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 3.3762 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 4.5459 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 24 2 0 0 0 0
3 26 2 0 0 0 0
4 28 2 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 53 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
9 29 1 0 0 0 0
10 26 1 0 0 0 0
10 28 1 0 0 0 0
10 33 1 0 0 0 0
11 41 3 0 0 0 0
12 43 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
21 27 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
23 28 1 0 0 0 0
23 57 1 0 0 0 0
25 30 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 34 1 0 0 0 0
30 35 2 0 0 0 0
31 36 2 0 0 0 0
31 41 1 0 0 0 0
32 37 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 39 2 0 0 0 0
34 43 1 0 0 0 0
35 40 1 0 0 0 0
35 67 1 0 0 0 0
36 38 1 0 0 0 0
36 68 1 0 0 0 0
37 38 2 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
39 42 1 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
42 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-[[(3R)-1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]amino]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
4.2 InChl
InChI=1S/C31H30N8O4/c1-35-28(40)14-26(38(30(35)42)18-23-10-5-3-8-21(23)16-32)34-25-12-7-13-37(20-25)27-15-29(41)36(2)31(43)39(27)19-24-11-6-4-9-22(24)17-33/h3-6,8-11,14-15,25,34H,7,12-13,18-20H2,1-2H3/t25-/m1/s1
4.3 InChlKey
JHBZCPZIKAFEEU-RUZDIDTESA-N
4.4 Canonical SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)NC3CCCN(C3)C4=CC(=O)N(C(=O)N4CC5=CC=CC=C5C#N)C
4.5 lsomeric SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N[C@@H]3CCCN(C3)C4=CC(=O)N(C(=O)N4CC5=CC=CC=C5C#N)C
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
