3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-5.2240 1.1687 0.4558 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 1.0718 2.3880 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8496 2.7729 0.0352 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2172 -1.1785 0.4473 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0353 -1.0899 2.3774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8342 -2.7644 0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 -2.0473 -1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 2.0668 -1.7128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3447 -0.0015 -0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 0.0192 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 -1.2835 0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 1.2867 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -1.2544 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7679 -1.1650 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 1.1377 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 1.2431 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 0.0255 -0.1695 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7998 -0.0147 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4339 1.1823 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -1.1838 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 -2.1802 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 2.1886 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 -1.6413 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7531 -1.9267 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 2.1093 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 0.9986 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 -1.0960 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 -2.1207 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 1.9608 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 1.5991 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 0.1415 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -0.1253 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 -1.5540 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 1.5489 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1703 -3.0986 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 3.0997 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 20 1 0 0 0 0
5 20 1 0 0 0 0
6 20 1 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)piperazin-1-yl]ethyl]formamide
4.2 InChl
InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)
4.3 InChlKey
RROQIUMZODEXOR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O
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
