3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
8.8783 1.3385 2.0416 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.4584 4.5509 2.4393 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1678 -0.4900 0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 -0.0785 -0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 1.4724 -0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 -4.5144 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 1.7134 -2.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5315 -5.3197 0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8526 1.7375 -2.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -2.7508 0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 -4.9024 0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 -0.2733 -1.3134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6500 0.4421 -0.5593 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3573 -1.7264 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6855 -1.7964 0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5218 0.8247 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 -2.3391 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 -4.0806 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 -3.1281 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 0.9543 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 -4.5441 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0968 -2.6646 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0430 1.0490 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6297 1.8810 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 -2.1192 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5775 2.5424 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 2.0423 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 0.1454 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 2.1318 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 0.2348 1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 3.5448 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 2.1612 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4152 1.2280 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3192 4.1659 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 2.7823 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 3.7847 1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8419 0.0362 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 1.3231 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 -1.9661 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 -2.4256 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 -2.0322 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 1.5233 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -0.0438 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 -1.3118 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 -5.8648 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -3.4743 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0065 -1.8763 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0390 -2.8852 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8723 -1.7774 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 -1.2682 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7946 2.7559 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5998 -0.6425 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 2.9108 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6694 -0.4759 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4074 3.8550 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 1.3744 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 4.9460 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5309 2.4730 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 18 2 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 24 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 33 2 0 0 0 0
29 53 1 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
31 34 1 0 0 0 0
31 55 1 0 0 0 0
32 35 2 0 0 0 0
32 56 1 0 0 0 0
34 36 2 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,5R)-3-(4-chlorobenzoyl)oxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-chlorobenzoate
4.2 InChl
InChI=1S/C25H22Cl2N2O7/c1-2-14-12-29(25(33)28-22(14)30)21-11-19(36-24(32)16-5-9-18(27)10-6-16)20(35-21)13-34-23(31)15-3-7-17(26)8-4-15/h3-10,12,19-21H,2,11,13H2,1H3,(H,28,30,33)/t19-,20+,21+/m0/s1
4.3 InChlKey
NPKMNEQELHMKIT-PWRODBHTSA-N
4.4 Canonical SMILES
CCC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)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
