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
1.9040 0.3355 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8637 -3.5159 0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 4.4682 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 2.7352 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 -2.6906 0.7207 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 -0.9803 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -0.4392 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 -2.2407 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 0.0796 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -1.5263 1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7930 -3.2681 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -3.6986 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8136 1.4294 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 -0.4905 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 -4.5848 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9322 1.4666 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3593 -0.7327 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 2.6157 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9794 -0.7645 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -3.7825 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 2.6901 2.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6099 -1.2491 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 3.8393 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2302 -1.2808 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 -2.9813 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 3.8765 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5454 -1.5230 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 -1.4954 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 2.7712 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9129 1.2851 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 -0.8943 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4764 -0.7061 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 0.4959 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 0.6841 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4870 3.5448 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7273 3.2222 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 3.3051 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3834 -1.2886 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0710 -0.0659 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 0.3936 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 -2.0037 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 -2.7223 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 -1.0949 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0916 -1.8183 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 -3.6401 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 -4.1186 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 -4.3156 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -3.2251 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 -5.1579 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -5.3230 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 0.9479 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 0.5655 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6580 -0.5349 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 2.6203 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7603 -0.6023 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2113 -3.1616 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -4.4675 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 2.7194 3.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8556 -1.4389 -3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 4.7630 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9573 -1.4976 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 4.8290 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5187 -1.9261 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 -1.4691 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 -1.1575 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 0.9428 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 1.2483 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4172 4.6290 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5450 3.3057 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 3.3253 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8161 4.3136 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 2.8937 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 2.8087 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3542 4.7573 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 51 1 0 0 0 0
2 25 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 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 38 1 0 0 0 0
7 10 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 11 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 21 1 0 0 0 0
16 52 1 0 0 0 0
17 22 1 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 2 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 26 2 0 0 0 0
21 58 1 0 0 0 0
22 27 2 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 35 1 0 0 0 0
29 36 1 0 0 0 0
29 37 1 0 0 0 0
30 33 2 0 0 0 0
30 34 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 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 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-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28,37H,9,14,19-23H2,1-2H3,(H,35,36)
4.3 InChlKey
NGAKDIWPTMPPFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)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
