3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.9269 8.1827 0.5386 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.8818 -2.5743 -0.1056 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 -0.3895 1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 1.7892 -0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 -1.8251 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5147 0.6282 0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 1.6419 -0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 -4.1178 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8799 -0.9044 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1757 -1.5075 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5502 -3.1232 -0.4026 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -3.6934 -0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 0.3914 -0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5421 -0.3661 0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9886 0.1102 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 0.0250 0.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0775 -1.8077 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 -0.5278 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6369 -2.2201 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 2.2882 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 3.7482 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -3.0509 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8537 -2.7355 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 -2.9328 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 4.4490 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 4.4188 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0797 5.8202 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 5.7902 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 -4.0764 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -1.6782 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 6.4909 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5644 -3.9654 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3857 -1.5671 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1691 -2.7107 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 0.0460 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 0.1504 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 0.8946 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9923 -0.8224 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 1.0206 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -2.2675 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -2.4014 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5919 -2.4916 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 3.9449 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 3.9118 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8084 -3.4686 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 -4.6514 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 6.3535 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 6.3002 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 -5.0628 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -0.7624 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 -4.8650 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8438 -0.5831 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
6 18 2 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
10 23 2 0 0 0 0
11 19 2 0 0 0 0
11 23 1 0 0 0 0
12 23 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 32 1 0 0 0 0
29 49 1 0 0 0 0
30 33 2 0 0 0 0
30 50 1 0 0 0 0
32 34 2 0 0 0 0
32 51 1 0 0 0 0
33 34 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
4.2 InChl
InChI=1S/C22H18Cl2N4O6/c23-14-5-1-12(2-6-14)19(29)32-10-17-16(34-20(30)13-3-7-15(24)8-4-13)9-18(33-17)28-11-26-21(25)27-22(28)31/h1-8,11,16-18H,9-10H2,(H2,25,27,31)/t16-,17+,18+/m0/s1
4.3 InChlKey
TWEZWUPSUOJPMB-RCCFBDPRSA-N
4.4 Canonical SMILES
C1C(C(OC1N2C=NC(=NC2=O)N)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)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
