3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-1.0209 2.8653 -1.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1066 -0.5308 1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 0.8462 0.1720 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1905 0.4271 -0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 0.9432 0.2796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9343 2.4835 0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2818 0.2761 -0.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4025 2.9811 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 -0.6986 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 2.3115 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6816 -0.2922 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0659 0.3329 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 0.2882 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 -0.2628 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 3.1409 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 -1.2406 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 0.3803 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 -0.1921 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 -1.8242 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 -2.0381 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4214 -0.1449 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 0.5757 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -3.2055 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 -3.4193 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 -4.0030 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 0.6766 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 0.4691 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 2.7897 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4912 4.0656 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2203 -1.6858 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6029 2.6144 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 2.7171 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7864 0.3262 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4919 -0.9952 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4605 0.0486 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7730 1.3733 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 0.5848 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8995 0.8015 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 -0.7694 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0612 2.8845 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 4.2334 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1194 2.8439 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 -0.1696 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 1.4172 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 3.8355 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 -1.2429 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 -1.2272 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 -1.5986 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6612 0.8856 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 -0.7043 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3122 -0.5890 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6128 1.6558 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5511 0.2657 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8495 0.3807 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 -3.6596 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9875 -4.0404 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 -5.0784 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 45 1 0 0 0 0
2 14 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 14 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 26 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3S,4R)-4-hydroxy-4-methyl-1-(3-methylbutyl)-2-phenylpiperidin-3-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C21H32N2O2/c1-15(2)11-13-23-14-12-21(3,25)19(22-20(24)17-9-10-17)18(23)16-7-5-4-6-8-16/h4-8,15,17-19,25H,9-14H2,1-3H3,(H,22,24)/t18-,19-,21+/m0/s1
4.3 InChlKey
FQNWAVSCXZUJKW-IRFCIJBXSA-N
4.4 Canonical SMILES
CC(C)CCN1CC[C@@]([C@H]([C@@H]1C2=CC=CC=C2)NC(=O)C3CC3)(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
