3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
-2.0552 1.8748 0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 0.2055 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 0.6833 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6117 -0.9186 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9985 1.3071 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 -0.4812 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 1.7889 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8392 -0.2299 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 0.8403 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8721 0.8873 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 -1.4808 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -0.3491 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9485 0.0105 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 1.1603 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8889 -1.1899 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 1.8706 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1851 -1.3423 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8404 0.8838 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 -2.7168 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 2.8944 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -2.4893 -1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7875 1.9077 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 -3.8637 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 1.9890 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9630 -1.1953 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0602 1.3337 -1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 -2.2298 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7461 2.9128 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3338 -3.7500 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 3.0412 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8234 -2.2931 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5758 2.3859 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 -3.3275 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 3.2396 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5894 -3.3592 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 -1.3374 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -1.7164 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 2.1839 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 0.9738 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 -1.3291 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 -0.1882 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 2.2279 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2467 2.5694 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 -0.4958 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 -0.6980 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 -1.1512 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.3560 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 1.8724 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4535 -0.3855 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 0.1046 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -2.8215 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 3.6737 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 -2.4016 -2.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5577 1.9216 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -4.8453 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7966 1.8557 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1510 -0.3796 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 0.6826 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 -2.2383 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4845 3.7091 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -4.6430 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7123 3.7076 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6741 -2.3192 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2387 2.5373 -3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 -4.1558 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9330 4.0583 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2597 -4.2138 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
5 7 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 44 1 0 0 0 0
9 12 1 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 47 1 0 0 0 0
14 24 2 0 0 0 0
14 26 1 0 0 0 0
15 25 2 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
18 22 2 0 0 0 0
18 50 1 0 0 0 0
19 23 2 0 0 0 0
19 51 1 0 0 0 0
20 28 2 0 0 0 0
20 52 1 0 0 0 0
21 29 2 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 29 1 0 0 0 0
23 55 1 0 0 0 0
24 30 1 0 0 0 0
24 56 1 0 0 0 0
25 31 1 0 0 0 0
25 57 1 0 0 0 0
26 32 2 0 0 0 0
26 58 1 0 0 0 0
27 33 2 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 34 2 0 0 0 0
30 62 1 0 0 0 0
31 35 2 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one
4.2 InChl
InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2
4.3 InChlKey
VCPMZDWBEWTGNW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)CC(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
