3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-1.3973 -1.0850 -1.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -1.2149 0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 1.5078 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 -4.3035 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 1.0507 1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 3.4857 -1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 0.4332 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 -2.0438 -1.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 -2.9311 -0.7250 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4756 -1.4647 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 -0.7063 -1.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4149 -1.0602 0.1844 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8857 -2.2401 -1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6398 -2.3294 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 0.7719 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -3.4061 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 -0.7634 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -3.1574 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 -0.0814 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -0.5177 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1520 -1.7196 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 2.8641 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8460 -0.3951 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 3.5156 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7023 0.4056 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2939 -1.4775 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 4.7094 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 2.9072 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 -0.3960 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0656 0.1110 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6574 -1.7721 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5433 -0.9779 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 -0.3007 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 5.3214 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 3.5192 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6268 4.7264 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9465 0.9367 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1355 -1.4541 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3278 1.0247 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5169 -1.3660 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1131 -0.1266 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -1.2843 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 -0.3400 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 -3.1195 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 1.1337 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 0.9321 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -4.3024 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 -3.4135 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 0.0665 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 0.5042 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 -2.2055 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3420 1.2542 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6281 -2.1038 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 5.1808 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 1.9762 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7554 0.7290 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0299 -2.6181 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6049 -1.2069 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 6.2610 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 3.0569 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 5.2029 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3492 1.8425 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7182 -2.4460 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7923 1.9898 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1278 -2.2634 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1882 -0.0583 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 29 2 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 18 1 0 0 0 0
9 21 2 0 0 0 0
10 21 1 0 0 0 0
10 29 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 49 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
26 31 2 0 0 0 0
26 53 1 0 0 0 0
27 34 1 0 0 0 0
27 54 1 0 0 0 0
28 35 2 0 0 0 0
28 55 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 37 2 0 0 0 0
33 38 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
37 39 1 0 0 0 0
37 62 1 0 0 0 0
38 40 2 0 0 0 0
38 63 1 0 0 0 0
39 41 2 0 0 0 0
39 64 1 0 0 0 0
40 41 1 0 0 0 0
40 65 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C31H25N3O7/c1-20-26(41-30(37)23-15-9-4-10-16-23)24(19-39-29(36)22-13-7-3-8-14-22)40-28(20)34-18-17-25(33-31(34)38)32-27(35)21-11-5-2-6-12-21/h2-18,24,26,28H,1,19H2,(H,32,33,35,38)/t24-,26+,28-/m1/s1
4.3 InChlKey
GYBGOHQHURYWRS-MAARLIENSA-N
4.4 Canonical SMILES
C=C1C(C(OC1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
4.5 lsomeric SMILES
C=C1[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
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
