3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
1.9350 4.1891 -2.2749 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 5.8768 0.6052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 0.4236 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8875 -0.2240 -1.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2895 0.8802 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9389 -0.1574 -0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5076 -0.6343 0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 1.1777 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 0.7459 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 0.0752 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2176 -0.3617 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7088 1.9204 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1312 -0.5227 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -0.2898 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 1.6911 -0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7714 -1.9548 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4303 -0.3903 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9818 -1.9458 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6758 1.1088 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 2.7600 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7297 -0.9661 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2947 -3.3333 -1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2805 1.7428 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5917 1.3677 3.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 -0.0413 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 3.9165 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 2.5678 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 -1.3727 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0322 4.8806 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 3.5318 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9521 4.6882 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 -1.4419 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -2.5377 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5461 -2.6800 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -3.8646 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 -3.7761 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6087 -2.7683 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5881 -5.1026 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1528 -4.0069 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 -5.1717 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 1.2495 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 2.1388 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 1.6940 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 0.4916 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 -0.8720 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 0.3395 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 -0.4056 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -1.3374 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 2.9260 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 1.8682 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9770 0.3491 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7913 -1.4206 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 1.6800 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9268 -2.6999 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 -2.3295 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0574 -0.8634 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 -0.8487 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8788 -1.6127 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7250 1.6127 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5762 0.0572 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5945 -0.9434 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8623 -1.2660 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1708 -3.2997 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5077 -4.0395 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4512 -3.7253 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5684 1.7398 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1884 1.2193 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5456 2.7897 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7263 2.4419 3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5797 0.9202 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1623 0.9390 3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 0.6569 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 -0.1397 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 1.6869 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0775 5.7832 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 3.3704 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 -0.5244 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -2.4987 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -4.6737 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 -1.8709 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2059 -6.0260 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9745 -4.0614 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0677 -6.1355 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 14 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 15 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
15 20 1 0 0 0 0
15 53 1 0 0 0 0
16 18 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 19 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 58 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 59 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 28 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 74 1 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
32 34 1 0 0 0 0
32 77 1 0 0 0 0
33 36 2 0 0 0 0
33 78 1 0 0 0 0
34 35 1 0 0 0 0
34 37 2 0 0 0 0
35 36 1 0 0 0 0
35 38 2 0 0 0 0
36 79 1 0 0 0 0
37 39 1 0 0 0 0
37 80 1 0 0 0 0
38 40 1 0 0 0 0
38 81 1 0 0 0 0
39 40 2 0 0 0 0
39 82 1 0 0 0 0
40 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[bis(2-methylpropyl)amino]-1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C33H43Cl2N3O2/c1-24(2)19-37(20-25(3)4)22-33(39)38-15-13-36(14-16-38)21-32(30-12-11-29(34)18-31(30)35)40-23-26-9-10-27-7-5-6-8-28(27)17-26/h5-12,17-18,24-25,32H,13-16,19-23H2,1-4H3
4.3 InChlKey
DVNVYWLKGWAELS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CN(CC(C)C)CC(=O)N1CCN(CC1)CC(C2=C(C=C(C=C2)Cl)Cl)OCC3=CC4=CC=CC=C4C=C3
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
