3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-4.2141 -2.3924 -1.4484 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.0724 -1.0955 0.4828 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -0.9007 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 0.4436 -0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 3.8619 0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2258 4.8655 -1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 1.0898 0.8627 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 -1.1147 1.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -4.0377 0.2895 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1348 0.5153 0.4942 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 2.6952 -0.3984 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 4.3277 -0.4674 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 0.9834 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 2.1956 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9620 0.1046 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 0.5191 0.1117 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9210 1.8170 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 -2.2318 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 -2.9279 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 3.4962 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 0.8679 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -3.5482 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 -4.9929 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 4.0150 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 2.2571 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9911 -4.6888 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 -4.3505 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 0.0635 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2638 -1.2244 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6788 0.9924 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5805 -1.5836 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9955 0.6331 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4463 -0.6547 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 1.9685 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 0.3142 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 0.9507 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4942 -1.8695 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 -2.9338 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 -3.2908 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 -2.2019 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 -1.3270 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8530 1.9504 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0650 0.3644 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2528 -2.9475 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 -2.8871 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 -5.8974 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -5.3545 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 5.2754 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2336 1.4111 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 1.9476 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 3.0585 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 -1.1003 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 -5.3428 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0942 -5.2946 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9848 -4.2821 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 -3.4737 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 -4.0877 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4170 -5.0775 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 2.0023 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9336 -2.5877 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6598 1.3680 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 52 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 20 2 0 0 0 0
6 24 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
12 48 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 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
23 47 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[2-(diethylamino)ethylamino]-3-methylpurine-2,6-dione
4.2 InChl
InChI=1S/C21H28Cl2N6O4/c1-4-28(5-2)9-8-24-20-25-18-17(19(31)26-21(32)27(18)3)29(20)11-14(30)12-33-16-7-6-13(22)10-15(16)23/h6-7,10,14,30H,4-5,8-9,11-12H2,1-3H3,(H,24,25)(H,26,31,32)/t14-/m1/s1
4.3 InChlKey
GDLYVTIJGRNLNU-CQSZACIVSA-N
4.4 Canonical SMILES
CCN(CC)CCNC1=NC2=C(N1C[C@H](COC3=C(C=C(C=C3)Cl)Cl)O)C(=O)NC(=O)N2C
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
