3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-2.0938 -1.1621 1.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -0.9827 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -4.0089 1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7665 -1.8956 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0659 2.5828 -0.9283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 -0.5688 0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 0.3347 -0.4023 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -1.6632 1.4556 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0037 -2.7627 0.4256 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2718 -2.3304 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 -1.6555 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0362 -0.5000 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 0.0590 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4634 -0.6257 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3758 0.5823 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 1.1274 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 -0.7961 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 0.7025 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 0.1176 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -0.0859 -2.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 2.4169 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6308 -1.9409 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5808 1.6867 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 0.7284 2.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 1.7705 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4135 1.6208 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6124 -0.5010 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 0.3866 -3.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 3.3815 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 -2.5595 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 2.1592 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2700 1.6931 3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8253 -1.8395 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 1.5091 -3.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5332 3.0196 3.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3222 -2.0579 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1639 -2.9010 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 -1.6201 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 -3.1536 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 -2.3913 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 0.3120 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5161 -0.1647 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -4.6702 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2820 0.8403 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 1.1575 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -0.9814 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 2.7287 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -2.5428 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3355 2.1771 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 -0.3018 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8886 0.1960 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 2.7493 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3835 0.0591 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 -0.1251 -4.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8890 4.4109 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0020 -3.6012 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 3.0170 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 1.4092 4.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7626 -2.3211 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 1.8719 -4.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 3.7694 3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 43 1 0 0 0 0
4 17 2 0 0 0 0
5 26 2 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 20 2 0 0 0 0
15 23 1 0 0 0 0
16 21 2 0 0 0 0
16 24 1 0 0 0 0
18 25 2 0 0 0 0
18 44 1 0 0 0 0
19 27 1 0 0 0 0
19 45 1 0 0 0 0
20 28 1 0 0 0 0
20 46 1 0 0 0 0
21 29 1 0 0 0 0
21 47 1 0 0 0 0
22 30 2 0 0 0 0
22 48 1 0 0 0 0
23 31 2 0 0 0 0
23 49 1 0 0 0 0
24 32 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
27 33 2 0 0 0 0
27 53 1 0 0 0 0
28 34 2 0 0 0 0
28 54 1 0 0 0 0
29 35 2 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C28H26N2O5/c31-23-18-26(30-17-16-25(32)29-27(30)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26,31H,18-19H2,(H,29,32,33)/t23-,24+,26+/m0/s1
4.3 InChlKey
JJJNFNLUKYZAKI-BFLUCZKCSA-N
4.4 Canonical SMILES
C1C(C(OC1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O
4.5 lsomeric SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)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
