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
-4.7715 2.0300 0.3279 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 2.1129 1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7372 2.4923 -0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 -4.7306 -0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 -1.0317 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 -2.0419 -0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9164 1.6996 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7479 -0.7082 -0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 0.9380 -0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6288 0.4967 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 2.7887 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 0.3266 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 1.5679 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 0.3403 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 3.4936 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7598 3.7580 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0948 -0.7746 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 -3.0923 0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9708 -2.4974 -1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 -4.2930 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 0.5385 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 -3.7072 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 -2.6075 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 0.6407 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 -0.3698 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 1.7506 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -0.2708 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 1.8496 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 0.8389 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3304 0.0312 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8105 -0.2284 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1409 -1.3407 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7979 0.0792 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8010 -0.3039 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 4.3374 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 2.8147 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 3.8825 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 4.5639 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 4.2166 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 3.2546 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 -3.4151 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 -2.7712 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 -1.7077 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8738 -5.1346 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -4.0567 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 -3.4474 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0055 -4.1085 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 -1.8057 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 -3.4222 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -2.2186 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -1.2419 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 2.5502 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 -1.0913 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 2.7189 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7451 1.7744 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7507 1.3803 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6348 0.4896 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6457 -0.6404 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3310 -2.0753 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3002 -0.9437 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0517 -1.8615 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 30 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 21 2 0 0 0 0
8 17 2 0 0 0 0
8 21 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 55 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 56 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 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
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-5H-thieno[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
4.2 InChl
InChI=1S/C22H29N5O4S/c1-5-23-21(28)24-16-8-6-15(7-9-16)19-25-18-17(13-32(29,30)22(18,3)4)20(26-19)27-10-11-31-12-14(27)2/h6-9,14H,5,10-13H2,1-4H3,(H2,23,24,28)/t14-/m0/s1
4.3 InChlKey
IZLPVLBNRGPOHA-AWEZNQCLSA-N
4.4 Canonical SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CS(=O)(=O)C3(C)C)C(=N2)N4CCOCC4C
4.5 lsomeric SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CS(=O)(=O)C3(C)C)C(=N2)N4CCOC[C@@H]4C
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
