3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
1.3647 3.4260 1.1888 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 -0.1987 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 1.6978 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -2.7211 0.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 3.2869 -1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2574 0.7055 1.6406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 -4.1266 2.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 0.0830 1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 1.2184 -0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 2.3653 -0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 1.3561 -0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 1.6428 1.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5856 0.9409 1.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6363 1.1626 -0.1758 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3343 -0.3498 0.3544 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3967 1.2164 2.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 -1.6016 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 0.1716 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 2.3446 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 1.4819 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8997 0.1657 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 1.3639 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7873 2.3244 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 -3.9311 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 -5.0163 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1650 2.2518 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 3.1876 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0263 3.0426 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1316 3.9782 -1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 0.7108 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 -6.3367 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 -4.7149 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5095 3.9057 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 -7.3558 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 -5.7339 -2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1022 0.7826 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -7.0543 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0035 0.7001 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5728 0.9343 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3754 0.7691 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9446 1.0034 -1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8459 0.9207 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 0.7511 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 1.7138 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -0.4951 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 1.7233 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 1.4793 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 0.1411 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 -1.5391 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 -1.7354 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 -0.6892 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 -0.7306 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 2.0436 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5875 1.5857 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2051 3.2750 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0991 2.9862 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7299 4.6504 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 -6.5923 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 -3.7013 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1798 4.5213 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 -8.3839 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 -5.4998 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -7.8477 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6557 0.5865 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9039 0.9766 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0773 0.7055 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3118 1.1156 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9141 0.9733 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 24 2 0 0 0 0
8 30 2 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 19 1 0 0 0 0
10 22 2 0 0 0 0
11 22 1 0 0 0 0
11 30 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 2 0 0 0 0
18 51 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 33 2 0 0 0 0
28 56 1 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
30 36 1 0 0 0 0
31 34 1 0 0 0 0
31 58 1 0 0 0 0
32 35 2 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 63 1 0 0 0 0
38 40 1 0 0 0 0
38 64 1 0 0 0 0
39 41 2 0 0 0 0
39 65 1 0 0 0 0
40 42 2 0 0 0 0
40 66 1 0 0 0 0
41 42 1 0 0 0 0
41 67 1 0 0 0 0
42 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C31H26ClN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1
4.3 InChlKey
IABYYJSVZGLSCK-RDWHIKKYSA-N
4.4 Canonical SMILES
CC1(C(C(OC1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)Cl
4.5 lsomeric SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)Cl
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
