3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
1.2319 4.3824 -1.4048 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.6187 -1.0537 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4389 -1.4442 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 -2.4190 0.7808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 0.4528 -0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9666 -3.0279 0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 -0.1855 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7093 -0.8285 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2168 -0.8347 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 -1.8336 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 -1.4705 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2370 -2.7601 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3550 -1.4438 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6614 -0.8933 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 0.6835 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -2.1004 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1939 2.0385 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -2.1232 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 2.7211 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 -1.8384 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 4.0301 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 2.8218 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 2.2776 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0549 4.8960 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 -2.8870 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 -0.5261 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9163 3.1339 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 4.4290 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8214 -2.6234 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3766 -0.2625 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2833 -1.3111 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5167 0.2298 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -3.4769 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6754 -1.3927 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 -0.9063 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6165 -2.4962 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5849 -0.3440 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 -0.4483 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9345 -1.9250 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8733 -2.8509 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5518 -1.1382 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 -3.3744 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 -3.0989 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 -1.3962 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 2.5686 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 1.2782 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1227 5.9115 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1048 -3.9132 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 0.2992 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 2.7829 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 5.0880 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5230 -3.4443 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7234 0.7644 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7584 -0.0949 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 31 1 0 0 0 0
2 54 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 42 1 0 0 0 0
5 9 2 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 24 2 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[[2-(1-benzothiophen-3-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
4.2 InChl
InChI=1S/C24H23N5OS/c1-15(2)29-14-26-21-23(25-12-11-16-7-9-17(30)10-8-16)27-22(28-24(21)29)19-13-31-20-6-4-3-5-18(19)20/h3-10,13-15,30H,11-12H2,1-2H3,(H,25,27,28)
4.3 InChlKey
BGFHMYJZJZLMHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=NC2=C(N=C(N=C21)C3=CSC4=CC=CC=C43)NCCC5=CC=C(C=C5)O
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
