3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
4.2499 -1.0519 1.7315 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 5.3294 -1.0925 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0840 -1.2715 -0.5401 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.6797 -0.9033 0.4012 N 0 0 3 0 0 0 0 0 0 0 0 0
4.5555 -2.3126 -1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8146 -1.6380 -0.1055 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6508 -2.2285 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 -0.7144 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 -1.5836 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 0.2240 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1683 -0.3555 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6331 -1.2523 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 1.5006 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -1.0145 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 -1.8382 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 2.5242 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3734 1.6611 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 -1.3628 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -2.1866 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 -1.9488 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 3.7086 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 2.8455 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.8692 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -2.4812 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 -2.0748 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 -3.3132 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7315 0.3319 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 -0.7486 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8206 -2.2687 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0854 -0.6810 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 0.0306 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 0.3743 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1794 -0.1404 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0904 0.5952 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1348 -0.8093 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 -0.5800 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 -2.0037 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 2.4108 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 0.9012 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3876 -2.6344 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 4.4977 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1261 2.9569 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -2.7369 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 -2.1476 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-4-N-[(4-chlorophenyl)methyl]-4-N-[(3S)-1-methylpyrrolidin-3-yl]benzene-1,4-diamine
4.2 InChl
InChI=1S/C18H21Cl2N3/c1-22-9-8-16(12-22)23(11-13-2-4-14(19)5-3-13)15-6-7-18(21)17(20)10-15/h2-7,10,16H,8-9,11-12,21H2,1H3/t16-/m0/s1
4.3 InChlKey
LXYQSIMLWVTNMB-INIZCTEOSA-N
4.4 Canonical SMILES
CN1CC[C@@H](C1)N(CC2=CC=C(C=C2)Cl)C3=CC(=C(C=C3)N)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
