3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-7.4020 -2.4020 2.7715 I 0 0 0 0 0 0 0 0 0 0 0 0
-0.8154 4.8917 -0.1119 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 0.0731 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6589 2.1291 1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6233 -0.2298 2.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4345 -2.3976 -1.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 0.5730 -0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 -0.7693 -0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 -2.4968 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 2.7321 -0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 0.3457 -0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 2.4830 -0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 1.0154 1.1235 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1463 0.9829 -0.2701 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5408 -0.2870 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9941 -0.4447 -0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1599 -1.8726 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6463 1.3917 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 -0.7154 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4467 0.5406 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7056 1.1323 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 -3.8864 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 3.1885 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 0.9023 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2487 -0.1624 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -0.6597 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7513 -0.6413 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6974 -1.6497 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7338 -1.6312 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2069 -2.1355 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0537 1.1212 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 1.9586 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 -1.1106 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 0.1078 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 2.9359 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 -0.0212 2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -1.5740 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7327 -1.9608 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5164 -3.9295 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -4.3994 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5803 -4.3622 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7469 -0.6603 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3411 1.5554 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3170 1.5421 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3095 -0.2762 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 -0.2574 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1300 -2.0099 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9726 -2.9070 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 15 1 0 0 0 0
5 36 1 0 0 0 0
6 17 2 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 19 2 0 0 0 0
8 20 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
9 38 1 0 0 0 0
10 18 2 0 0 0 0
10 23 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
11 42 1 0 0 0 0
12 21 1 0 0 0 0
12 23 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 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
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 20 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
4.2 InChl
InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
4.3 InChlKey
IPSYPUKKXMNCNQ-PFHKOEEOSA-N
4.4 Canonical SMILES
CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O
4.5 lsomeric SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)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
