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
-0.1025 0.9222 -0.3959 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 -0.5093 2.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 0.8890 0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5178 -1.3105 1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 2.6123 2.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3840 2.8946 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 -3.3492 0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 -1.0785 -1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 0.6198 1.5070 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2492 1.4153 1.4548 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8460 0.1351 0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 1.4152 0.8196 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6318 0.8396 1.1701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5957 0.7832 1.8985 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2551 -0.5918 1.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2102 2.9272 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 -1.2719 2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 -0.5044 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 1.6059 1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 1.9755 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 -0.7123 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5550 0.3512 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2850 1.9083 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 -2.4101 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1116 -2.3293 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2101 2.9278 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 0.8244 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0665 2.8636 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 0.7600 -3.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1705 -0.5716 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 -3.3592 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9254 -1.2225 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9976 1.7796 -3.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8257 -3.2823 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1893 -1.1454 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6229 -0.6743 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6395 -2.1754 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1126 -1.7583 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4974 0.3130 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4768 -1.8551 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8615 0.2163 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3513 -0.8678 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 1.3329 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 1.3559 2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 -1.1853 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8068 3.2614 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 3.3097 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5249 3.3895 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -2.2684 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 -0.7071 3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 -1.2466 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8821 -1.6606 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5511 0.6776 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2800 3.7804 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 0.0087 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 3.6571 -2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0202 -0.0847 -3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9428 -4.2296 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -0.3978 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 1.7289 -4.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1762 -4.0838 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8224 -0.2827 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6232 -2.1149 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4474 -2.5397 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1638 1.1967 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8583 -2.6994 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5419 0.9896 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4132 -0.9420 -1.8187 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,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C31H26FN3O7/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
MXEQSUUFNWPUJH-WTTKOAORSA-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)F
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)F
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
