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
4.9095 4.7545 1.1905 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3720 -0.9618 0.6851 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6799 -1.6731 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 0.6296 -0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 -2.1370 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8865 -0.7835 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2537 2.0790 -2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 -4.2813 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 -0.2453 -0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9034 -0.0322 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5715 0.5344 1.8721 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9177 0.7358 1.9527 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0171 -0.1719 -0.8572 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3048 -1.3165 0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3356 0.5647 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3294 -0.5819 -0.7902 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4181 -2.5276 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 -0.3768 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5194 0.2167 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 1.7310 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4707 2.4840 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 -3.1147 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7918 0.3989 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -2.5792 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2953 3.2022 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 2.4416 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 3.9090 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 3.1486 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2192 -3.4201 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 -1.2566 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 3.8823 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5060 -2.9165 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7764 -0.7532 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7846 -1.5830 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8020 -0.5550 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 -0.9770 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 1.1885 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 1.2371 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5421 -0.9294 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 -3.3142 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -2.9336 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 0.2883 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 3.2275 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 1.8884 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8421 0.6571 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8554 1.0720 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 4.4756 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 3.1207 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0136 -4.4590 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 -0.5952 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2816 -3.5745 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 0.2874 -0.2802 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
[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)
4.3 InChlKey
TWEZWUPSUOJPMB-UHFFFAOYSA-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
-
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
