3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
6.2553 -2.6795 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 -0.5240 0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 -1.8158 0.6420 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6715 -0.9317 -0.1713 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8872 -0.4236 -0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -1.9055 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8204 0.2401 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -2.5802 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 -0.4340 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 0.1189 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5362 -2.4584 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -1.7309 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 -0.7310 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 1.5306 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 -1.6499 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3612 -0.5776 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 1.8341 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 -1.6305 -1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 2.4653 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8075 0.4517 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9705 -1.5048 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1678 0.7546 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5142 -1.3571 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5391 3.1283 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 -2.4100 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1397 3.7595 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 1.4288 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6543 -2.2733 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 4.0909 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6386 2.0364 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 2.7392 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6829 3.0395 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 -2.5301 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 -1.9468 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 0.3232 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 1.2623 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5953 -3.5900 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 -2.6877 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 0.1774 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 -0.3999 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 0.2313 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 -3.4904 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -2.5118 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 -0.7361 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -2.2815 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 -1.1861 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6095 -2.6681 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2849 0.1027 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 1.1035 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 -1.7382 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9865 2.2162 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8970 -0.4858 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3009 -1.2552 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4216 3.3850 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7522 -3.1213 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 4.5088 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7901 1.2104 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5518 -2.8807 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 5.0981 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6975 2.2653 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 3.5408 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0038 4.0677 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 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 15 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 52 1 0 0 0 0
6 8 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 23 1 0 0 0 0
16 48 1 0 0 0 0
17 24 1 0 0 0 0
17 49 1 0 0 0 0
18 25 2 0 0 0 0
18 50 1 0 0 0 0
19 26 2 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 27 2 0 0 0 0
22 30 2 0 0 0 0
23 28 2 0 0 0 0
23 53 1 0 0 0 0
24 29 2 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
26 56 1 0 0 0 0
27 31 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
31 32 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
4.3 InChlKey
BAINIUMDFURPJM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5
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
