3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
9.2854 0.8781 0.4032 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -1.3789 -0.8703 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 0.9037 -1.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2979 2.1446 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3747 0.4727 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 -5.1639 1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1839 0.0055 -1.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8168 0.7442 -0.4675 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 0.8585 -0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -2.5037 0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9124 1.9149 0.4383 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 -0.3378 0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 1.5847 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3819 -0.4688 -2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4343 1.3160 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5695 -0.5786 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 1.2411 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 0.0758 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4856 0.0406 -1.0660 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0625 -1.1018 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 0.0804 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1273 -1.8642 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1603 -0.9018 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4803 0.2230 -2.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7341 -0.6041 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -1.1428 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 1.1429 -1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 0.7583 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0236 -0.4057 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 1.6164 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6839 -3.1466 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -3.0963 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1403 0.6323 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3385 1.7967 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 2.4141 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 0.9634 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -4.6553 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -4.6080 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 2.9062 1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 3.5169 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2894 3.7273 2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6338 0.2064 -2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1967 -1.4615 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5568 1.6575 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 2.0717 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3518 -1.3392 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4515 -0.8905 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7849 2.2451 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 0.5782 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -0.7978 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 0.9503 -2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9257 -0.3369 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5227 -0.6912 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2678 -1.7841 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6168 -2.5995 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6506 -2.4196 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8602 -1.4382 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7378 -0.4727 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9732 -0.1561 -3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2257 0.9548 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 2.1525 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8757 -0.3824 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 -0.2167 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0019 -1.3805 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0980 -2.9162 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 -2.7747 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 -2.6951 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 -2.8767 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6747 -0.1843 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -4.9209 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 -5.1478 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -5.0654 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 -4.8742 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 3.1666 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 4.1501 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0703 4.5620 2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 33 1 0 0 0 0
10 26 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 35 2 0 0 0 0
12 26 2 0 0 0 0
12 36 1 0 0 0 0
13 28 1 0 0 0 0
13 36 2 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 27 2 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
31 37 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 38 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
34 36 1 0 0 0 0
34 39 2 0 0 0 0
35 40 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 41 1 0 0 0 0
39 74 1 0 0 0 0
40 41 2 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-[2-(oxan-2-yl)indazol-4-yl]thieno[3,2-d]pyrimidin-4-yl]morpholine
4.2 InChl
InChI=1S/C28H35N7O4S2/c1-41(36,37)34-10-8-32(9-11-34)18-20-17-24-26(40-20)28(33-12-15-38-16-13-33)30-27(29-24)21-5-4-6-23-22(21)19-35(31-23)25-7-2-3-14-39-25/h4-6,17,19,25H,2-3,7-16,18H2,1H3
4.3 InChlKey
XZOSZTJIMDXGFT-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=CC=CC5=NN(C=C54)C6CCCCO6)N7CCOCC7
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
