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
3.1275 3.5006 -0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 3.1804 -0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 0.9528 0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 -0.4110 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 2.5320 3.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -1.1231 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 -1.7864 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 1.4744 1.1592 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 1.3757 1.8269 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1390 0.1780 0.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 3.1049 0.4487 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3579 3.1979 0.6354 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1928 1.6372 0.7341 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0048 1.9263 1.3769 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8630 3.7097 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 0.9231 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8375 2.9891 -2.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 5.2103 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6403 0.6813 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 1.8313 2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 0.2304 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8784 0.6431 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4168 -1.3405 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 -2.6900 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8238 -3.7873 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 -2.8602 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 -1.0166 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0360 -5.0547 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8826 -4.1275 1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8120 -1.3397 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -5.2248 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2182 -2.6695 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7509 -0.3131 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5632 -2.9725 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0958 -0.6159 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5019 -1.9457 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 3.7557 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 4.1068 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 1.5616 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 2.0470 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0084 1.4207 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5172 0.9313 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 3.1449 -3.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 3.3190 -3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 1.9086 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 5.6454 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6702 5.4189 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6867 5.7341 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 0.4742 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 -0.2601 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 0.6122 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8047 -3.6758 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 -2.0341 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 -5.9093 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 -4.2606 2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2305 -6.2116 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5022 -3.4832 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4700 0.7348 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8797 -4.0078 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8263 0.1834 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5489 -2.1815 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 27 2 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 20 1 0 0 0 0
9 22 2 0 0 0 0
10 22 1 0 0 0 0
10 27 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 29 2 0 0 0 0
26 53 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
34 36 2 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,6S,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
4.2 InChl
InChI=1S/C26H25N3O7/c1-26(2)35-20-18(15-33-24(31)17-11-7-4-8-12-17)34-23(21(20)36-26)29-14-13-19(28-25(29)32)27-22(30)16-9-5-3-6-10-16/h3-14,18,20-21,23H,15H2,1-2H3,(H,27,28,30,32)/t18-,20+,21+,23-/m0/s1
4.3 InChlKey
TZLDOHYHINLXCG-NQAVQENRSA-N
4.4 Canonical SMILES
CC1(O[C@@H]2[C@@H](O[C@@H]([C@@H]2O1)N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4)COC(=O)C5=CC=CC=C5)C
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
