3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-3.6835 0.6020 -1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 -1.8619 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0779 -0.6914 0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 3.3806 -0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 -2.9006 -0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4865 1.3491 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.5954 -0.3982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 -1.7921 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 -0.5860 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -0.5666 1.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1064 0.1743 0.7901 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2214 -0.5905 -0.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7154 1.2144 -0.2509 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1487 2.4907 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 0.6014 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0742 -1.8245 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 0.6612 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 -0.6500 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 0.4176 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 0.3016 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 1.4478 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0272 -0.9487 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6157 1.3388 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4162 -1.0578 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2103 0.0861 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 -0.0040 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 0.5853 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 -1.4529 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5413 1.4578 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 2.3095 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8996 2.9753 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 -2.3022 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 -0.9827 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6437 1.5238 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4614 4.1897 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 1.6220 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7525 -1.4143 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7784 2.4306 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -1.8718 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2343 2.2293 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8806 -2.0339 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2919 0.0009 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 33 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 19 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
8 18 2 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
4.2 InChl
InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15-/m1/s1
4.3 InChlKey
BNXBRFDWSPXODM-BPGGGUHBSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2)C3C(C(C(O3)CO)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)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
