3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
2.4266 0.0668 -1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -2.9948 -1.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 -2.2782 0.8872 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 -0.6379 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -2.0935 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -0.0339 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 0.1833 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 -2.8984 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 -0.9069 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 -3.0862 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 1.6868 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4257 -0.4361 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 -2.7303 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 -2.9932 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0215 2.1224 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9123 -1.0426 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 2.6141 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 -0.3907 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4163 -2.6754 -0.5879 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0866 3.4852 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1893 -1.6037 -1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2851 3.9771 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4932 -0.9516 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8043 -1.2282 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 4.4125 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9798 -1.5581 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8982 -0.9017 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 -0.2190 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 1.4436 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2566 0.4341 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 1.1169 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9046 2.8719 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 3.6907 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3120 3.5549 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -0.6589 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 -2.5901 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 -2.1549 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 0.0637 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 0.9666 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -2.9926 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9776 -3.9101 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2330 -0.4327 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 -0.8993 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 -4.1514 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 -2.9762 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 -3.3588 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 -1.6969 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 0.6926 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 -2.4281 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7691 -4.0485 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 1.4320 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 -1.1002 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 2.3069 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8617 0.0595 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0959 -3.3279 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 3.8246 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5684 -2.0769 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 4.6991 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1074 -0.9197 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 5.4736 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9736 -1.9960 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 -2.7203 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4799 -1.6773 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 -0.4516 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1113 0.6710 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 1.8866 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7832 2.9179 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8985 3.7692 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 3.2300 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1480 4.7073 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1138 2.9964 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6771 4.5700 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 3.6285 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 19 1 0 0 0 0
2 62 1 0 0 0 0
3 8 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 6 1 0 0 0 0
4 7 1 0 0 0 0
4 35 1 0 0 0 0
5 8 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 9 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
16 52 1 0 0 0 0
17 22 2 0 0 0 0
17 53 1 0 0 0 0
18 23 2 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
19 55 1 0 0 0 0
20 25 2 0 0 0 0
20 56 1 0 0 0 0
21 26 2 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 63 1 0 0 0 0
28 31 2 0 0 0 0
28 64 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-1-(4-propan-2-ylphenyl)butan-1-ol
4.2 InChl
InChI=1S/C31H39NO2/c1-24(2)25-15-17-26(18-16-25)30(33)14-9-21-32-22-19-29(20-23-32)31(34,27-10-5-3-6-11-27)28-12-7-4-8-13-28/h3-8,10-13,15-18,24,29-30,33-34H,9,14,19-23H2,1-2H3
4.3 InChlKey
FZSQPQGERLSIOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)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
