3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
5.5116 -2.2178 3.8800 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 2.3029 -0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 0.7660 -2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 3.4102 -0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 0.8807 -1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 4.0079 1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9559 4.4226 2.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3069 4.0764 0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6632 2.2359 -2.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 -1.7212 -2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8593 -2.1085 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7612 0.7068 1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 0.3879 -2.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 -1.6980 -1.5846 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 -0.8835 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 -2.9567 -0.7217 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6649 -0.4326 2.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 0.5865 2.9546 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1147 2.6361 -0.2186 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5318 1.9147 -1.4341 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0897 3.5760 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1664 1.3058 -1.1142 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7577 2.8650 0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3607 -1.6193 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6832 3.8361 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4210 0.1992 -2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -0.9632 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7900 1.0512 -2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 -1.0886 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 -3.0864 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2311 -1.4582 -2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 1.1213 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -1.9408 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 -1.1949 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2719 -3.9260 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -0.3237 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1358 -3.4707 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 -2.7282 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 -3.7899 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 1.2250 2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 -2.3050 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -3.3669 3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -2.6245 2.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 2.3905 3.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4901 1.9155 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 2.6002 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9658 4.4721 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 0.4974 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 2.0884 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9457 4.0521 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 0.2408 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6840 3.2234 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5829 -3.2102 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 -3.6274 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 -3.6110 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6429 -1.3349 -3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9737 -0.6568 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 -2.3623 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3288 -0.1805 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 0.9809 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 2.1939 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6527 0.9763 -3.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 5.0657 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 -3.0301 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8846 -4.1199 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7671 -4.8659 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -2.4730 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 -4.3660 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -1.7263 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 -3.6148 4.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6235 2.7267 4.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 3.2213 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9848 2.1428 3.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 43 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 21 1 0 0 0 0
6 52 1 0 0 0 0
7 25 1 0 0 0 0
7 63 1 0 0 0 0
8 25 2 0 0 0 0
9 28 2 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 36 1 0 0 0 0
12 40 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 32 1 0 0 0 0
14 27 2 0 0 0 0
14 29 1 0 0 0 0
15 24 1 0 0 0 0
15 34 1 0 0 0 0
15 59 1 0 0 0 0
16 33 1 0 0 0 0
16 35 1 0 0 0 0
16 64 1 0 0 0 0
17 18 1 0 0 0 0
17 36 2 0 0 0 0
18 40 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
29 33 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 41 1 0 0 0 0
38 67 1 0 0 0 0
39 42 2 0 0 0 0
39 68 1 0 0 0 0
40 44 1 0 0 0 0
41 43 2 0 0 0 0
41 69 1 0 0 0 0
42 43 1 0 0 0 0
42 70 1 0 0 0 0
44 71 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C26H29FN6O11/c1-10-31-32-21(42-10)20(38)30-26(2,3)25-29-13(19(37)28-9-11-5-7-12(27)8-6-11)17(22(39)33(25)4)43-24-16(36)14(34)15(35)18(44-24)23(40)41/h5-8,14-16,18,24,34-36H,9H2,1-4H3,(H,28,37)(H,30,38)(H,40,41)/t14-,15-,16+,18-,24+/m0/s1
4.3 InChlKey
DNIJULFVNPGGMF-LKUMGPRMSA-N
4.4 Canonical SMILES
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)NCC4=CC=C(C=C4)F
4.5 lsomeric SMILES
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(=O)NCC4=CC=C(C=C4)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
