3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
7.2223 -1.7241 0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7568 -1.3709 2.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 1.1409 -2.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0139 -1.8196 0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -0.7200 -0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8790 0.6894 0.1553 N 0 0 1 0 0 0 0 0 0 0 0 0
6.2803 0.4214 0.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7784 1.3797 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7039 2.0895 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 2.8357 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 3.0770 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 -0.1971 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3673 -0.9678 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -0.3363 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 0.3450 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -1.1465 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 0.2161 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8994 -1.2754 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 -0.5942 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7932 -1.5644 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -1.5982 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 1.7992 -3.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 -2.6246 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0810 -0.5186 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 -0.5755 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 -2.7348 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0433 -1.7122 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 0.6948 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3171 0.5318 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2435 -2.7919 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8589 0.5862 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5982 1.5428 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6817 1.6517 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4210 2.6082 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9629 2.6626 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9293 0.5143 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8398 1.1932 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2468 1.1987 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 2.2920 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 2.2995 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2520 3.0790 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8585 3.4946 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4877 2.9767 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0263 4.1030 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 -1.2160 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 0.1227 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2927 -2.6381 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 0.7170 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4120 -1.8995 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 -1.2078 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 -2.5884 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 2.3876 -4.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2293 2.5060 -3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 1.0832 -4.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0233 -3.0846 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 -3.4462 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 -2.0209 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -3.5843 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1182 -1.7747 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 0.4427 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 1.0971 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 1.5257 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6960 -3.6767 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6493 -0.1933 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 1.5159 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1034 1.6943 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6398 3.3956 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6035 3.4922 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 47 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
21 26 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 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
4.2 InChl
InChI=1S/C29H33NO5/c1-20-22(12-9-13-24(20)21-10-5-4-6-11-21)19-35-23-16-27(33-2)25(28(17-23)34-3)18-30-15-8-7-14-26(30)29(31)32/h4-6,9-13,16-17,26H,7-8,14-15,18-19H2,1-3H3,(H,31,32)/t26-/m0/s1
4.3 InChlKey
ZBOYJODMIAUJHH-SANMLTNESA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)COC3=CC(=C(C(=C3)OC)CN4CCCCC4C(=O)O)OC
4.5 lsomeric SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)COC3=CC(=C(C(=C3)OC)CN4CCCC[C@H]4C(=O)O)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
