3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.8815 1.0275 1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7253 -0.1842 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6418 0.5454 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1930 0.2413 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 1.3211 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 -0.7722 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 1.5273 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4118 -0.6353 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0295 0.4015 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 0.0218 0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5878 0.1337 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3770 -0.1307 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 1.2394 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 -1.0790 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 -1.3370 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 0.9337 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7548 1.1326 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5919 -1.1859 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3685 -0.0801 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3723 -1.4788 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3626 0.7919 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0310 -0.4144 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4497 -0.5667 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2866 -1.4532 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 2.3104 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1311 0.8188 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -1.3400 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 -1.3687 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 2.0317 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.1819 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4112 -0.2172 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -1.6390 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 -0.3191 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3612 1.3718 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -0.9149 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9204 2.1949 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6138 -1.9474 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 1.1331 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5459 -2.1757 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5404 1.8872 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3549 1.9963 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0031 -2.1557 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8828 -2.4230 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8667 1.6299 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6666 -1.6019 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 0.0573 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1241 -0.2771 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9840 -2.2266 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0633 -1.7335 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3745 -1.3555 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 19 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 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 2 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
16 21 2 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)ethanol
4.2 InChl
InChI=1S/C20H26N2O2/c1-16-3-5-17(6-4-16)20(23)15-21-11-13-22(14-12-21)18-7-9-19(24-2)10-8-18/h3-10,20,23H,11-15H2,1-2H3/t20-/m1/s1
4.3 InChlKey
GTSNXUQOUDJSQR-HXUWFJFHSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)[C@@H](CN2CCN(CC2)C3=CC=C(C=C3)OC)O
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
