3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 0 0 0 0 0 0999 V2000
3.3642 0.0989 0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1554 -3.6561 -1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8083 3.1410 1.8806 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0838 0.9347 1.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 -2.9925 0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 -1.1834 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 -1.0105 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 -1.9267 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 -2.3456 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -3.2338 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 -4.2450 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 -3.9731 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3471 0.5280 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -3.0397 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 2.0317 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7312 0.0356 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -2.8141 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 -1.5342 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8637 2.8126 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0372 -0.1577 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6433 2.5900 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6530 -0.2083 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5106 2.1128 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7757 0.8318 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1729 -1.0284 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 -0.9039 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8594 0.1703 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0052 0.2947 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 4.1975 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3104 -0.6110 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5841 3.9750 -1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9262 -0.6616 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 3.2664 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3587 2.5980 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 4.7786 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2548 -0.8630 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5328 1.9911 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6170 -1.7951 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 -0.5625 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 -0.2994 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -1.2849 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 -2.1282 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1037 -2.0997 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 -2.9975 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 -3.9311 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -3.6911 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4913 -4.9556 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 -4.7230 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 -4.9396 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 -3.6198 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 0.1045 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 -3.4574 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -2.0680 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 2.3844 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 0.0418 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 1.9762 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4081 -0.0609 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 -1.5305 -2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7407 -1.3095 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4411 0.5429 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 0.7878 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 4.8238 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5673 -0.7657 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 4.4274 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6612 -0.8590 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9973 3.1139 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 4.2389 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 3.3349 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 2.7914 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8847 3.5312 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1304 1.8666 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 5.8569 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2462 -1.2157 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4677 3.0010 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 17 2 0 0 0 0
3 37 1 0 0 0 0
3 74 1 0 0 0 0
4 37 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 10 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 51 1 0 0 0 0
14 17 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 29 1 0 0 0 0
19 54 1 0 0 0 0
20 30 1 0 0 0 0
20 55 1 0 0 0 0
21 31 2 0 0 0 0
21 56 1 0 0 0 0
22 32 2 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 37 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 35 2 0 0 0 0
29 62 1 0 0 0 0
30 36 2 0 0 0 0
30 63 1 0 0 0 0
31 35 1 0 0 0 0
31 64 1 0 0 0 0
32 36 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
4.3 InChlKey
XGHOVGYJHWQGCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=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
