3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-0.6078 3.0520 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9031 -0.2497 1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8344 0.9446 0.1785 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8959 0.6628 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 1.1357 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5810 2.6732 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5693 0.4196 -0.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7542 3.1230 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 2.4068 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 0.3400 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 3.3765 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 -0.3467 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 -1.0922 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 0.3869 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 0.0106 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 0.7845 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7771 -1.5851 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5323 -0.2152 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4043 0.1470 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9864 -1.0348 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 -1.6916 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 -1.8698 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6779 -0.0169 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8988 0.5146 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3803 -1.7145 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 -3.0686 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -3.2467 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1748 -3.8461 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 0.8743 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 0.6087 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 2.9344 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8879 4.2028 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9970 2.7041 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8384 2.7816 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 0.8448 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 -0.7073 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 0.8417 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 3.1587 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 4.4651 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 3.0814 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -0.5499 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 1.4214 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 -0.1421 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 1.2350 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 1.5890 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1664 -2.2357 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 -2.1899 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9509 -0.2035 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0485 0.8472 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 -0.6977 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7836 -1.7767 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 4.0196 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -1.1097 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 -1.4179 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4538 -0.5166 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6207 -0.4266 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8373 1.0461 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8996 0.2220 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2117 0.2767 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9054 1.6016 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 -1.9031 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3368 -2.1503 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 -2.2614 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 -3.5348 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 -3.8521 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0745 -4.9180 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 52 1 0 0 0 0
2 15 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
22 27 2 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 2 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3S,4R)-1-(3,3-dimethylbutyl)-4-hydroxy-4-methyl-2-phenylpiperidin-3-yl]cyclopentanecarboxamide
4.2 InChl
InChI=1S/C24H38N2O2/c1-23(2,3)14-16-26-17-15-24(4,28)21(20(26)18-10-6-5-7-11-18)25-22(27)19-12-8-9-13-19/h5-7,10-11,19-21,28H,8-9,12-17H2,1-4H3,(H,25,27)/t20-,21-,24+/m0/s1
4.3 InChlKey
PDLXMQKBCOTEFF-AWRGLXIESA-N
4.4 Canonical SMILES
C[C@]1(CCN([C@H]([C@@H]1NC(=O)C2CCCC2)C3=CC=CC=C3)CCC(C)(C)C)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
