3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-2.0310 1.9383 -1.9323 P 0 0 1 0 0 0 0 0 0 0 0 0
-1.1620 3.2829 0.5364 P 0 0 2 0 0 0 0 0 0 0 0 0
3.0287 0.8833 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9892 -0.4134 0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 3.1260 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 1.1593 -1.8737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 0.6933 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 3.2899 1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7736 -3.4742 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 -3.1539 1.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 -1.5425 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 2.5513 -0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 0.5680 3.2173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 -1.7644 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 1.2581 -3.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4174 4.8253 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0178 2.9393 -2.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 2.6754 1.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 -4.8976 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 -1.0591 0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 -3.3230 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 2.5212 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9634 1.1564 -0.7356 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4408 2.1716 1.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5172 0.3068 0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5644 -2.1603 -0.8398 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6904 -2.1637 0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1755 -1.6741 -1.2539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3042 -0.7919 1.2546 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8594 -0.3252 -0.6030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9312 2.0500 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -0.7759 2.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8952 -2.0221 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 -1.4337 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 -2.6778 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -3.7434 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 3.2080 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 0.8240 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 2.8935 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6131 0.3428 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3322 -1.5173 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -2.4422 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -2.4212 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -0.0336 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 -0.0767 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 1.7911 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 1.2637 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 -1.3120 3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -1.2089 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 3.9822 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 0.2407 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2786 -0.6720 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6544 -3.7642 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 -2.8305 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 -1.2223 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -4.0315 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -2.9338 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3802 0.5543 4.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 1.8289 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 5.2701 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
1 17 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
2 18 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 50 1 0 0 0 0
6 23 1 0 0 0 0
6 51 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
9 26 1 0 0 0 0
9 53 1 0 0 0 0
10 27 1 0 0 0 0
10 54 1 0 0 0 0
11 28 1 0 0 0 0
11 55 1 0 0 0 0
13 32 1 0 0 0 0
13 58 1 0 0 0 0
14 33 2 0 0 0 0
15 59 1 0 0 0 0
16 60 1 0 0 0 0
19 36 2 0 0 0 0
20 25 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 33 1 0 0 0 0
21 36 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 31 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 29 1 0 0 0 0
27 42 1 0 0 0 0
28 30 1 0 0 0 0
28 43 1 0 0 0 0
29 32 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
34 35 2 0 0 0 0
34 52 1 0 0 0 0
35 36 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
4.2 InChl
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13?,14?/m1/s1
4.3 InChlKey
HSCJRCZFDFQWRP-PCCHSORKSA-N
4.4 Canonical SMILES
C1=CN(C(=O)NC1=O)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
-
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
