3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.8970 0.0643 -1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 2.3097 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6964 0.0254 1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3255 -2.4498 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7497 0.6985 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0635 -0.5938 -0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -2.4461 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 2.8850 -0.4096 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 0.5961 -0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 2.7022 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2680 -2.7160 0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8368 1.2209 0.9623 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1642 1.0691 -0.3992 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5803 -0.0906 1.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9767 -0.4006 -0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0936 -1.8650 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 1.5459 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 -0.5756 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 0.7256 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 1.3507 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4348 -3.8564 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 3.3753 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1664 1.1872 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 0.1570 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 -0.2050 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8086 -0.4237 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6833 -1.1614 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8142 -1.3801 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2515 -1.7489 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 1.4262 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 1.9899 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 -0.8632 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 0.1023 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 3.1211 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3689 0.3288 2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 -1.4506 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7122 -1.8628 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4025 -3.9719 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 -4.4075 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5027 -4.2359 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7629 -0.4123 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 4.4552 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 1.7561 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 1.9131 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2411 0.2449 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 -0.1451 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0151 -1.4408 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2486 -1.8311 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5858 -2.9835 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6807 -3.1419 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 37 1 0 0 0 0
8 17 2 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 20 1 0 0 0 0
10 22 2 0 0 0 0
11 29 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
4.2 InChl
InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
4.3 InChlKey
LDYMCRRFCMRFKB-MOROJQBDSA-N
4.4 Canonical SMILES
CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O
4.5 lsomeric SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O
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
