3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-4.9425 -3.0071 0.9423 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 -1.1144 -1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 1.9950 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -3.1811 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7067 1.2433 0.7481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 2.1277 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8495 1.2233 -0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1161 3.5529 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4051 2.6386 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 3.5827 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 1.5372 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9300 0.2692 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 0.4374 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2836 -0.8504 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 0.5238 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 0.7175 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 -0.8758 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 -1.7154 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5616 -0.3412 1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -1.9088 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9154 -1.4609 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -0.3154 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 -1.6285 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 -2.2805 -2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 2.1900 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 -3.3591 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 2.2138 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 0.8570 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 4.0117 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 4.1758 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 2.6055 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 3.0523 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7039 4.6028 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 3.2882 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 0.2976 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 1.1775 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7522 2.3236 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3045 1.3862 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 -1.0324 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 -2.6036 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0580 -0.1439 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6882 -2.1339 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 -0.1547 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 -2.3346 -3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8817 -3.1933 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1437 -2.2102 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 3.2625 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 1.9151 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9204 1.6829 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3891 -4.4287 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 -2.8433 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4618 -3.0872 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 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 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,6S)-2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-6-(2-methoxyphenyl)piperidine
4.2 InChl
InChI=1S/C21H26BrNO3/c1-24-19-10-5-4-8-16(19)18-9-6-7-15(23-18)11-14-12-21(26-3)17(22)13-20(14)25-2/h4-5,8,10,12-13,15,18,23H,6-7,9,11H2,1-3H3/t15-,18-/m0/s1
4.3 InChlKey
KMVGLBONODPTDY-YJBOKZPZSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2CCCC(N2)CC3=CC(=C(C=C3OC)Br)OC
4.5 lsomeric SMILES
COC1=CC=CC=C1[C@@H]2CCC[C@H](N2)CC3=CC(=C(C=C3OC)Br)OC
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
