3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-1.0791 -2.1735 3.1292 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -4.6963 -1.9181 O 0 5 0 0 0 0 0 0 0 0 0 0
2.3956 -2.5841 -2.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3421 1.3856 -0.8236 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 3.4925 -0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -3.5002 -1.7213 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.1725 -0.1012 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 0.2879 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 0.8753 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -1.5785 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 1.1943 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 1.0467 1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 -0.2541 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 1.5158 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 -1.8506 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 -2.5321 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 1.0171 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 2.6021 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 1.5588 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 1.9273 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 0.1105 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 2.3964 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 -3.1734 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 -3.8548 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -4.1754 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8789 2.6990 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1329 0.4609 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3759 3.2767 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7893 4.6273 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 0.0236 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 1.6255 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9989 0.5246 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -0.9487 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 1.3661 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -1.0797 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 2.2582 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 2.0733 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -0.3180 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 2.8940 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0703 -4.6473 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 -5.2164 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1188 3.4793 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7002 2.9531 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2738 2.7357 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0762 -0.5578 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1920 0.7422 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7999 0.4563 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6584 2.2190 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1190 3.8281 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4538 3.6219 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5728 5.3858 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 4.3175 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 5.1187 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 17 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 20 1 0 0 0 0
12 32 1 0 0 0 0
13 21 2 0 0 0 0
13 33 1 0 0 0 0
14 22 2 0 0 0 0
14 34 1 0 0 0 0
15 23 2 0 0 0 0
15 35 1 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-chloro-5-nitrophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C23H24ClN3O2/c1-25(2)18-9-5-16(6-10-18)23(17-7-11-19(12-8-17)26(3)4)21-15-20(27(28)29)13-14-22(21)24/h5-15,23H,1-4H3
4.3 InChlKey
IPICUXHYPAMJNC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=C(C=CC(=C3)[N+](=O)[O-])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
