3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 73 0 0 0 0 0 0 0999 V2000
-0.8617 1.7012 -0.9654 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -3.0135 1.6822 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 5.3443 1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5370 -0.3441 -0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 0.3947 -1.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8256 2.7198 0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 -1.3318 -0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 0.5340 0.3606 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1307 -1.7108 -0.6567 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1658 -1.6317 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1877 -2.1772 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6032 -1.7349 1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5748 -0.2833 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 0.9770 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2818 -0.8627 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2329 0.9150 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -0.9259 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9410 0.3325 -2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5604 0.2769 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 -0.8095 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 0.8784 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 -0.4730 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 1.3715 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 3.3319 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 3.3058 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 4.8478 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 4.8234 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 -0.7533 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -1.6224 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 -1.3474 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0316 -2.1970 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 -2.7350 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 -0.3359 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 -3.3126 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -3.5658 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7941 -0.5863 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4782 -2.3243 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1684 -3.2408 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4970 -1.5674 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1914 -0.8292 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8656 -2.5024 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1950 0.1439 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3789 0.3879 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0467 1.7156 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2480 1.3259 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4213 -1.8778 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9341 -0.2390 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5755 0.2942 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0774 1.9299 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2757 -1.2851 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4740 -1.6663 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 1.2279 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 -0.5178 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 -1.8030 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 2.9720 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6717 3.0603 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 3.0465 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1542 2.9312 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 5.1533 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 5.3141 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 5.2712 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 5.1298 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 0.4885 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 -3.9598 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5105 -4.4240 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0523 -2.1248 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 -0.0655 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 32 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 28 2 0 0 0 0
8 23 2 0 0 0 0
8 28 1 0 0 0 0
9 31 1 0 0 0 0
9 36 1 0 0 0 0
9 66 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
4.2 InChl
InChI=1S/C27H31FN6OS/c28-21-3-4-22-20(5-6-29-22)24(21)26-30-23-15-19(17-33-9-7-32(8-10-33)16-18-1-2-18)36-25(23)27(31-26)34-11-13-35-14-12-34/h3-6,15,18,29H,1-2,7-14,16-17H2
4.3 InChlKey
YDNOHCOYQVZOMC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)C5=C(C=CC6=C5C=CN6)F)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
