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
-7.3889 -2.2092 2.7721 I 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 0.1973 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 2.2639 1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5823 -0.0992 2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 -2.2835 -1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 0.7329 -0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 -0.5871 -0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1100 -2.3918 0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 2.9066 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 0.5633 -0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 2.6883 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 1.1614 1.1068 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1189 1.1245 -0.2859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4983 -0.1504 1.1707 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9480 -0.3270 -0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0947 -1.7606 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 1.5657 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 -0.5498 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 0.7283 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 1.3361 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4407 -3.7875 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 3.3792 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 1.1360 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2640 0.0561 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7231 -0.4455 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 -0.4281 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6927 -1.4482 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7273 -1.4309 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1948 -1.9408 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 1.2840 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 2.0951 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -0.9626 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8758 0.2113 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1189 3.0771 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 0.1221 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 -1.4170 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6673 -1.8571 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4252 -3.8477 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -4.2961 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4814 -4.2555 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7918 -0.4444 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 4.4591 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3685 1.7854 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 1.7734 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 -0.0561 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3991 -0.0395 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1177 -1.8148 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9504 -2.7221 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 16 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 18 2 0 0 0 0
7 19 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 17 2 0 0 0 0
9 22 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
10 41 1 0 0 0 0
11 20 1 0 0 0 0
11 22 2 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
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
4.2 InChl
InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
4.3 InChlKey
HUJXGQILHAUCCV-MOROJQBDSA-N
4.4 Canonical SMILES
CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)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=CN=C32)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
