3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.2394 -0.4655 2.3157 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 2.4074 -2.2664 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9202 -3.3645 -0.7784 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -2.2735 0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2942 -0.6297 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 -0.1445 -0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1192 0.7993 -0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2231 -1.4728 0.4102 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 2.6361 2.3612 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 1.3389 0.0459 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7720 0.9378 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 0.1698 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 2.4214 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 0.1225 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 1.3961 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 0.2235 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 0.1628 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 -0.9161 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -0.2347 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4037 1.0389 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 2.0814 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 -0.9299 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -2.0089 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 -2.0158 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 -1.3437 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3925 0.6256 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0794 -0.5618 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 2.0273 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 2.7356 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 3.3977 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 -0.8382 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0314 1.3922 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 0.9983 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 -0.9420 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2944 -0.9205 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2622 -2.8458 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6278 -2.3237 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0439 1.3756 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 24 1 0 0 0 0
4 25 2 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 26 2 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
8 37 1 0 0 0 0
9 21 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
18 34 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]propanenitrile
4.2 InChl
InChI=1S/C18H11Cl3N4O2/c1-18(9-22,10-2-4-11(19)5-3-10)16-13(20)6-12(7-14(16)21)25-17(27)24-15(26)8-23-25/h2-8H,1H3,(H,24,26,27)
4.3 InChlKey
QQLAHBJJFUDOCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C#N)(C1=CC=C(C=C1)Cl)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)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
