3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-6.8332 3.0606 -0.5322 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0735 -5.4571 -0.5171 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 0.5166 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 1.7903 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 1.9533 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1169 -0.2063 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 -0.0171 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3320 2.5139 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3860 0.3535 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7308 2.3235 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 0.8157 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 -1.4900 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9635 1.6434 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8506 1.8599 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1472 -2.2831 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2588 0.5021 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0324 -1.9883 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9802 2.6236 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3435 -3.6332 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3881 1.2660 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2289 -3.3382 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 0.9712 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7489 2.3267 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -4.1608 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0483 0.3027 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 -0.0218 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0445 0.0096 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3513 -0.6556 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2090 -0.6243 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3623 -0.9568 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 2.1595 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 2.5309 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 -1.2751 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 -0.1251 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.0337 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 2.4569 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 3.5748 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 -0.2098 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 0.1551 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 3.3905 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 2.2486 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 1.7605 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 2.0944 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 -1.8811 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 -0.2959 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5441 -1.3719 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2630 3.4477 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 -4.2738 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9842 1.0389 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 -3.7481 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 0.9069 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4175 0.1728 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9404 0.2634 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4692 -0.9196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9963 -0.8590 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2685 -1.4515 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 22 2 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
16 45 1 0 0 0 0
17 21 2 0 0 0 0
17 46 1 0 0 0 0
18 23 2 0 0 0 0
18 47 1 0 0 0 0
19 24 2 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
4.2 InChl
InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+
4.3 InChlKey
SMANXXCATUTDDT-QPJJXVBHSA-N
4.4 Canonical SMILES
C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
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
