3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-4.6385 3.8390 1.3547 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -0.4545 -1.0662 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1279 -3.5155 0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 -0.4561 -0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 -0.1096 -1.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -0.9617 0.2559 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 2.9588 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 1.3501 0.7404 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8216 -0.0627 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2195 -0.4928 1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9693 0.3779 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8555 -1.0712 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 -1.4636 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 0.2527 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 -0.8203 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 0.8971 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 0.5066 -2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 0.8144 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 2.0328 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 0.6157 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 1.9295 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4918 0.3414 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2631 -2.0135 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4562 -1.1406 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 -3.3828 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7866 -2.5561 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 2.5847 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3691 0.6621 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5077 -1.5216 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6932 -0.0392 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2723 1.4162 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0894 -0.0675 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3558 -1.5865 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4243 -1.8445 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 -2.2545 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 -1.9397 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 1.0528 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 -0.4283 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 -0.1395 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8393 -1.6162 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.3785 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 1.6870 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 -0.1751 -2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 1.4142 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 2.9590 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 -1.9392 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5048 -1.9260 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8681 -0.9687 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9194 -0.4265 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -3.5484 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -4.1691 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8646 -2.7309 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4954 -2.7151 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 27 2 0 0 0 0
8 22 2 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-chloro-6-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
4.2 InChl
InChI=1S/C19H26ClN5OS/c20-19-21-16-11-15(13-24-5-3-23(4-6-24)12-14-1-2-14)27-17(16)18(22-19)25-7-9-26-10-8-25/h11,14H,1-10,12-13H2
4.3 InChlKey
OFPYYFFQXGWGIH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)Cl)N5CCOCC5
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
