3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
1.7014 -1.3677 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 -2.2749 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 -0.2266 0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4605 1.2578 0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 0.0380 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8052 0.9680 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0732 -0.8185 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 1.5027 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 0.5847 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5910 -1.1940 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 1.1207 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6085 -0.2723 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9295 2.0434 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 0.2596 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 -0.3338 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 0.6341 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 -1.6491 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 0.2868 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 -1.9965 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 -1.0285 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6688 -0.3550 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -1.0455 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 1.2390 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2688 -0.8203 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2198 1.8163 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4686 -0.2067 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6279 1.8382 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1938 1.3583 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6479 -1.7049 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4956 2.2719 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 1.4681 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2259 -0.1673 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 -1.9889 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2453 -1.6123 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5215 0.7544 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3440 2.0273 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5393 -1.0424 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6703 -0.0157 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9785 2.3447 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 2.9407 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2573 0.5254 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8408 -0.1279 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6519 1.6642 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 -2.4562 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 1.0636 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -3.0223 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 0.1977 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 0.3083 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9780 1.5461 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 1.6384 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2618 -1.9046 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 -0.6419 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1525 1.6069 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2101 2.9056 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3846 -0.6173 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4503 -0.5009 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5525 1.4540 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6440 2.9256 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6459 1.6217 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 22 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
4.2 InChl
InChI=1S/C23H32N2O2/c1-24-6-8-25(9-7-24)22(26)16-27-21-4-2-20(3-5-21)23-13-17-10-18(14-23)12-19(11-17)15-23/h2-5,17-19H,6-16H2,1H3
4.3 InChlKey
QGBBBLPWBSWERZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C(=O)COC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)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
