3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
-0.4421 -1.8458 -1.1742 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7697 0.2628 1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 -5.4414 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5477 1.1166 -0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 0.2434 -1.5612 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2681 0.7882 -0.3954 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -2.7840 0.1706 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 1.3064 -0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -0.5401 0.2393 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4798 3.8651 1.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1165 2.1391 0.6564 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7680 4.2839 1.3496 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 0.5609 -2.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 -0.4776 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 1.4163 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1523 0.3519 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 -0.5429 -2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 -0.4284 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 0.7000 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8231 -0.9634 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 0.4020 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6076 0.7512 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 -1.4231 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -3.5022 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5718 -3.3033 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1162 0.1947 1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3794 -5.0015 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 -4.8129 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 2.0715 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 0.7574 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7057 1.6044 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9153 -0.7319 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0678 -0.3644 3.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 1.6754 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 2.9799 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1068 1.3068 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7372 3.3850 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 1.1219 -3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -0.3605 -2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -1.4389 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -0.6913 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7651 1.5930 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 2.3956 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 1.2568 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 -0.2313 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -1.5880 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6383 -0.1581 -3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 -3.2978 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 -3.1909 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 -2.8417 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0661 -3.0684 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 -5.5473 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 -5.2616 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 -5.0706 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5585 -5.2196 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 2.4722 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 2.0830 -2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8199 2.7555 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6059 1.6428 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9890 2.3309 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0184 1.9665 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8543 -1.0286 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2041 -0.2907 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3503 -1.6445 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0667 -0.4479 3.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4556 0.2737 3.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6002 -1.3557 3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 3.3820 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4319 0.3093 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5332 5.2306 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7285 3.9699 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 22 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 21 1 0 0 0 0
8 30 2 0 0 0 0
9 23 2 0 0 0 0
9 30 1 0 0 0 0
10 35 2 0 0 0 0
10 37 1 0 0 0 0
11 36 1 0 0 0 0
11 37 2 0 0 0 0
12 37 1 0 0 0 0
12 70 1 0 0 0 0
12 71 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 34 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C25H34N8O3S/c1-16-18(15-31-5-7-33(8-6-31)24(34)36-25(2,3)4)37-20-19(16)29-21(17-13-27-23(26)28-14-17)30-22(20)32-9-11-35-12-10-32/h13-14H,5-12,15H2,1-4H3,(H2,26,27,28)
4.3 InChlKey
QWTAZVZBGPOSDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)OC(C)(C)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
