3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-0.9911 -0.1294 0.9892 S 0 0 0 0 0 0 0 0 0 0 0 0
8.6684 1.8732 -0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -2.8165 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -0.7832 0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2894 0.3301 -0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6519 -0.7498 -0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 -2.2202 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 0.1088 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6076 2.4021 -0.3095 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2021 3.6804 -0.2221 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 0.1950 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 -0.4943 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2997 -0.6135 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -1.6499 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2537 -1.8720 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 0.1453 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 0.2621 2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 1.5751 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 -2.2845 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9008 0.5962 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5940 1.4264 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -1.5576 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4048 0.7969 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1052 1.6086 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -1.8400 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 -3.1346 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -1.0090 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 -3.2654 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5922 1.4949 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 2.2311 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8786 3.5696 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0167 2.1240 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 -0.1262 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7520 -1.6126 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 -0.4602 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 1.1024 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9917 -0.7360 3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 0.8598 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 0.7186 2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 1.5186 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 2.2409 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 2.0569 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4240 -3.2067 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4576 1.4940 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7301 -0.2460 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 1.2233 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1427 2.3627 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8980 -0.1133 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8527 1.0539 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3320 2.4642 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5888 0.7267 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 -4.0073 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 -4.2439 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7902 -0.1937 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 1.8741 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 4.4687 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3515 1.5240 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5744 3.0639 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1547 1.5817 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 25 2 0 0 0 0
6 27 1 0 0 0 0
7 27 2 0 0 0 0
7 28 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 32 1 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 23 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
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one
4.2 InChl
InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26)
4.3 InChlKey
JNPRPMBJODOFEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2=C(C=C(S2)C3=NC(=NC=C3)NC4=CC=NN4C)C(=O)N1CCN5CCOCC5)C
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
