3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-1.4771 -0.1697 -0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -0.7429 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 -0.2812 -1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -3.4249 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 -3.1066 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 -0.3005 1.8899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 1.8256 0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 1.3723 -1.8368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 -1.4331 2.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5349 -0.3584 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 -0.2306 0.3256 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 2.7300 0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -0.8910 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 2.9659 1.1858 N 0 3 0 0 0 0 0 0 0 0 0 0
2.1794 3.1933 1.7225 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.4972 0.8821 -0.8958 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2612 1.3267 0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6268 1.1226 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -0.1504 0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9588 -2.4605 -0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4396 -1.2680 -1.4555 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7556 0.3669 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -2.0208 0.7283 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4361 -0.8620 0.5989 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8964 0.2322 -0.3175 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1025 0.3575 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 1.1874 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 -0.8899 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 0.3547 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3190 -0.3207 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0335 0.9941 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 1.6939 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 0.6710 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 1.9681 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 1.0285 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -1.0268 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -2.9352 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -1.6123 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4942 1.1725 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5021 0.0336 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 -1.7578 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3997 -1.2388 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 0.8103 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 0.8679 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 -4.1567 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 -2.7875 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 0.0313 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2688 -1.3601 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5697 0.2491 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2819 1.4594 -2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7410 1.7735 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1781 2.4568 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 27 1 0 0 0 0
7 52 1 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 30 2 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 28 1 0 0 0 0
13 30 1 0 0 0 0
13 48 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
M CHG 2 14 1 15 -1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R)-6-[[(2S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)/t6?,7-,8?,9+,10+,11-,12+,15?/m1/s1
4.3 InChlKey
NFXAJWJJNLWLOV-OTQDERTISA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O)N=[N+]=[N-]
4.5 lsomeric SMILES
CC1=CN(C(=O)NC1=O)C2CC([C@H](O2)COC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=[N+]=[N-]
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
