3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
5.2928 1.0095 0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -2.1059 0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4506 -0.9957 -1.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1914 3.0658 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1919 0.0228 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 0.9370 -0.9557 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.5795 1.5439 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 0.0331 -0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 -1.4798 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9737 -1.1507 -1.3491 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -1.2333 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5484 -0.2274 0.7204 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2644 -0.3455 -0.9268 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5366 0.7928 0.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9773 2.0754 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -0.6072 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.9420 -0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 -0.0266 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 -0.4978 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6943 -0.4141 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 0.3807 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -0.0652 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6309 -1.9527 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 0.4658 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1780 -0.2382 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 -1.0482 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9201 1.4725 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3172 0.0152 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0519 1.7370 1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2310 1.0183 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7071 -1.8629 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 -0.5489 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 0.0213 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2819 0.5081 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2109 2.4507 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 1.9350 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4100 -2.6168 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0017 -0.3444 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 1.5833 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3570 3.1800 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7688 -1.4816 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9837 -0.3008 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 0.2612 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 1.4530 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 0.7634 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 -2.7380 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3521 -1.6897 -2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6681 -1.8018 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0086 2.0412 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2356 -0.5437 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0089 2.5122 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0981 1.2402 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 37 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 16 2 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 45 1 0 0 0 0
9 19 1 0 0 0 0
9 23 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
4.2 InChl
InChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-25-15-18(23-9-24-19(15)26)21-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,27-29H,5-6,8H2,(H,21,23,24)/t14-,16-,17-,20-/m1/s1
4.3 InChlKey
QGCNEMXXKWZPHR-WVSUBDOOSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)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
