3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-1.9569 -1.3626 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 -1.0336 0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9798 -4.1611 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 -2.1552 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0153 2.3318 -0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7480 -0.8076 0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 0.0844 -0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -1.8086 1.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8116 -2.8954 0.3779 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0961 -2.4966 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 -1.8724 0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1455 -0.6058 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2166 0.0473 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -0.5806 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 0.5663 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 1.0988 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 0.4740 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0948 -1.0459 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 1.5533 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 0.2093 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -0.0723 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 2.4041 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7889 -1.8953 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 1.6379 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2051 0.6701 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 1.3824 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 2.9247 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 -0.3581 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9267 0.3967 -3.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 3.3535 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0136 -2.4627 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 2.1068 -2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 1.6194 3.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9759 -1.6940 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 1.4861 -3.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 2.9610 3.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 -2.2034 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 -2.9895 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -1.7633 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 -3.3317 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -2.6395 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 -0.2778 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 0.1916 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -4.8159 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 0.6119 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7807 -0.0631 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 1.2482 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -0.9427 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 2.7425 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 -2.5338 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 2.1017 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 -0.3706 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 3.2873 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 2.9466 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 3.6229 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4625 0.2399 -1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 -0.0923 -4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 4.3954 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2196 -3.5024 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7825 2.9416 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 1.3123 4.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9296 -2.1358 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 1.8467 -4.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 3.6990 3.9273 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 44 1 0 0 0 0
4 18 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 18 1 0 0 0 0
7 26 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 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 20 2 0 0 0 0
14 23 1 0 0 0 0
15 21 2 0 0 0 0
15 24 1 0 0 0 0
16 22 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
21 29 1 0 0 0 0
21 48 1 0 0 0 0
22 30 1 0 0 0 0
22 49 1 0 0 0 0
23 31 2 0 0 0 0
23 50 1 0 0 0 0
24 32 2 0 0 0 0
24 51 1 0 0 0 0
25 33 2 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 34 2 0 0 0 0
28 56 1 0 0 0 0
29 35 2 0 0 0 0
29 57 1 0 0 0 0
30 36 2 0 0 0 0
30 58 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
32 35 1 0 0 0 0
32 60 1 0 0 0 0
33 36 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 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]-5-methylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)/t24-,25+,26+/m0/s1
4.3 InChlKey
FZDHVUVGQXVYOP-JIMJEQGWSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O
4.5 lsomeric SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)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
