3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
0.0679 3.4639 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 0.0933 0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1887 1.4994 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 -0.5286 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5952 1.4550 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2560 0.0378 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 2.2027 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 -0.5822 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 2.2381 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 1.5067 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 -1.5313 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8700 -0.3471 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8719 1.2466 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 1.0801 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5096 -2.2073 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0892 -1.0231 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 0.1243 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 0.5539 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 0.3874 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4090 -1.9532 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9432 -0.5939 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9473 -1.9853 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1491 0.1055 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1573 -2.6776 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3592 -0.5867 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3631 -1.9782 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 -1.6131 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 -0.3483 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5226 2.0196 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 1.4084 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -0.4215 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 -0.2071 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 3.2126 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 2.3081 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 -1.7449 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6484 0.3621 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 1.5770 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 1.2801 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7603 -2.9294 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7887 -0.8276 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 0.3570 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 0.0595 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3583 -2.4795 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 -2.5460 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 1.1902 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1605 -3.7610 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2982 -0.0423 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3052 -2.5172 -0.1953 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 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-phenylphenyl)-(4-phenylpiperazin-1-yl)methanone
4.2 InChl
InChI=1S/C23H22N2O/c26-23(21-13-11-20(12-14-21)19-7-3-1-4-8-19)25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-14H,15-18H2
4.3 InChlKey
VHYSKWYZIZGSJB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C4=CC=CC=C4
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
