3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
2.0367 -0.8222 -1.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 -0.8768 -0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -3.7065 -1.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 -3.2090 0.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7354 -1.6304 -0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9771 2.7650 1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 -0.3170 -0.4613 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8536 0.5584 0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 -1.3926 -1.6060 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0062 -2.5788 -0.6885 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2348 -2.1250 0.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0109 -1.3798 -1.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1175 -0.3132 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 0.0807 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 -0.6862 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4921 0.5142 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 1.2415 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1687 -0.5472 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 0.9368 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 1.9812 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 -0.0439 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -0.2673 2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 2.4792 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -1.9693 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 1.6572 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 0.9717 -2.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3365 1.8247 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6842 -0.7367 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 0.1239 3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 3.5272 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8308 -2.6620 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 2.0485 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 2.0197 -3.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8469 -2.0458 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 1.2819 3.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7510 3.2976 -2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 -1.7119 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -2.8645 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 -1.4638 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 -2.0586 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 0.5590 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 -0.0287 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 -3.4482 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 -2.8481 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 1.0766 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8315 0.4157 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 2.9449 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3972 0.9713 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 -1.1916 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 2.6868 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 -2.4912 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 2.2416 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -0.0190 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4751 -0.2573 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -0.4781 4.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 4.5182 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9589 -3.6807 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 2.9354 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 1.8382 -4.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 -2.5851 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 1.5820 4.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 4.1120 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 43 1 0 0 0 0
4 11 1 0 0 0 0
4 44 1 0 0 0 0
5 18 2 0 0 0 0
6 27 2 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 27 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 13 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
11 12 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 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 23 2 0 0 0 0
17 26 1 0 0 0 0
19 20 2 0 0 0 0
19 45 1 0 0 0 0
20 27 1 0 0 0 0
20 47 1 0 0 0 0
21 28 1 0 0 0 0
21 48 1 0 0 0 0
22 29 1 0 0 0 0
22 49 1 0 0 0 0
23 30 1 0 0 0 0
23 50 1 0 0 0 0
24 31 2 0 0 0 0
24 51 1 0 0 0 0
25 32 2 0 0 0 0
25 52 1 0 0 0 0
26 33 2 0 0 0 0
26 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 36 2 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 36 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
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C28H26N2O6/c31-23-16-17-30(27(34)29-23)26-25(33)24(32)22(36-26)18-35-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26,32-33H,18H2,(H,29,31,34)/t22-,24-,25-,26-/m1/s1
4.3 InChlKey
YQHCGMPQZCIQPS-VNSJUHMKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)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
