3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
4.8076 -1.4649 0.0665 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -0.3319 0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 -0.9387 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 2.2578 1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 -1.1683 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4907 -2.8962 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 -0.5132 1.3324 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8617 -1.4828 -1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 0.3136 0.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 1.9471 0.1446 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 0.5409 0.4071 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4191 2.9133 -0.4164 N 0 3 0 0 0 0 0 0 0 0 0 0
2.9223 3.8033 -0.9220 N 0 5 0 0 0 0 0 0 0 0 0 0
1.1447 1.0283 -0.7367 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0507 -0.3701 -0.1426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3128 1.4303 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8864 0.7783 0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3039 -0.8917 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 -0.9599 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 1.1213 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 -1.5122 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8476 -0.7203 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 -2.8839 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 1.0015 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 -1.0672 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 2.5110 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 1.0118 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 1.4798 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -1.8967 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 -0.2641 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 -1.5278 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4029 1.1055 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3755 -3.5141 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 -3.3767 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 -2.8377 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2384 -3.4480 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 -0.5724 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
4 20 2 0 0 0 0
5 22 2 0 0 0 0
6 36 1 0 0 0 0
7 37 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
M CHG 2 12 1 13 -1
4. 国际命名与标识
4.1 IUPAC Name
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)
4.3 InChlKey
OIFWQOKDSPDILA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]
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
