3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
6.2991 2.5247 2.4251 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -5.5214 1.2901 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 2.9146 1.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 0.1879 -2.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -0.5503 1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6003 0.7570 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 0.0326 -0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0525 1.0572 0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4122 1.8390 0.6023 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5634 0.8246 -1.0868 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 0.0955 0.7108 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 1.5385 -1.2182 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -0.0170 -0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0328 0.4028 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 1.4902 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -1.0666 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 1.9543 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1023 0.9359 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 -1.3833 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 1.1761 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 -0.5803 -2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 -2.1027 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 0.8776 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -1.5772 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 -2.4692 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 0.6803 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0701 1.7139 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 -2.8569 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -3.7488 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 0.1570 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 1.5556 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5056 1.8251 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -3.9428 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 1.3882 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4021 0.3771 -2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 0.7995 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -1.2664 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2658 -0.0224 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4762 0.1162 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -1.5446 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 -0.4347 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 -1.3414 -3.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 0.3447 -3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 -1.8558 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 -2.2690 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 -3.0626 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.7624 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -2.3318 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5691 2.0460 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 -2.9942 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 -4.5851 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7496 2.1586 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2789 1.4534 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8017 -0.0512 -3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9621 1.2317 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0978 -0.3854 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9382 -1.7734 3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1328 -2.0314 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2354 -0.5866 3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3414 0.0424 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0783 0.3680 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9755 -1.0762 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 17 2 0 0 0 0
4 26 2 0 0 0 0
5 30 1 0 0 0 0
5 37 1 0 0 0 0
6 36 1 0 0 0 0
6 38 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 18 2 0 0 0 0
10 26 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 30 2 0 0 0 0
11 36 1 0 0 0 0
12 31 1 0 0 0 0
12 36 2 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 27 2 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 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 30 1 0 0 0 0
23 31 2 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
27 32 1 0 0 0 0
27 49 1 0 0 0 0
28 33 2 0 0 0 0
28 50 1 0 0 0 0
29 33 1 0 0 0 0
29 51 1 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
37 57 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-5-(5-chloro-1-methyl-2-oxopyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
4.2 InChl
InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1
4.3 InChlKey
AGBSXNCBIWWLHD-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)N1C2=C(C(=O)N(C2C3=CC=C(C=C3)Cl)C4=CC(=CN(C4=O)C)Cl)N=C1C5=CN=C(N=C5OC)OC
4.5 lsomeric SMILES
CC(C)N1C2=C(C(=O)N([C@H]2C3=CC=C(C=C3)Cl)C4=CC(=CN(C4=O)C)Cl)N=C1C5=CN=C(N=C5OC)OC
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
