3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
0.5755 -4.9260 1.4676 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7348 -2.9912 1.3675 P 0 0 2 0 0 0 0 0 0 0 0 0
-1.5375 0.1423 -0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 -2.1560 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -0.5378 -1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 -2.3768 1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6397 -2.4666 0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6727 -1.8692 -2.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 -0.1271 -3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 -2.2937 2.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 0.5281 1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1029 2.3558 -1.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 0.4244 -0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 1.6420 -0.6245 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9610 1.4371 0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 3.8202 -0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1872 0.7664 1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 2.5595 2.3686 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 4.8627 2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 -2.1733 -0.0412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7798 -1.7673 0.1545 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7950 -1.0321 -0.8927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6674 -0.2590 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6248 -1.8569 -1.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1427 -1.7138 -1.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3423 -0.2782 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1685 0.4113 -1.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0032 -1.2447 -2.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0486 -2.3741 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8665 0.7743 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 0.7413 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 1.7546 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -3.7175 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 2.9089 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 3.1127 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0038 1.3733 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1234 1.7734 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 3.5051 1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 1.2679 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 -3.1572 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 -2.0142 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 -0.7854 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 0.0293 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -2.4875 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6446 -2.4336 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2991 0.1518 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 -0.1982 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4043 0.6610 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 -1.3579 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 -2.1376 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 -1.6956 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4522 -3.3650 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 0.4605 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4935 -2.7835 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 -3.7424 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 -4.3368 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1955 -4.1285 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 3.1051 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 -0.2921 -4.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 1.6981 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0611 1.6048 -3.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 -2.7445 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.5391 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 5.1229 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 5.5703 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 29 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 28 1 0 0 0 0
9 59 1 0 0 0 0
10 62 1 0 0 0 0
11 30 2 0 0 0 0
12 37 2 0 0 0 0
13 23 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 27 1 0 0 0 0
14 32 1 0 0 0 0
14 34 1 0 0 0 0
15 30 1 0 0 0 0
15 37 1 0 0 0 0
15 60 1 0 0 0 0
16 34 2 0 0 0 0
16 35 1 0 0 0 0
17 32 1 0 0 0 0
17 39 2 0 0 0 0
18 38 2 0 0 0 0
18 39 1 0 0 0 0
19 38 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 28 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
31 36 2 0 0 0 0
31 53 1 0 0 0 0
32 35 2 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
39 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C20H26N7O10PS/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31)/t9-,10+,11+,13+,15+,16+,19+,38?/m0/s1
4.3 InChlKey
LYMICVBGNUEHGE-FUQPUAIBSA-N
4.4 Canonical SMILES
COC1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)O
4.5 lsomeric SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)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
