3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-2.8901 0.0156 0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0692 3.8611 -1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5872 -4.2875 1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 -3.1049 0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 2.8795 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 1.2192 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 0.8720 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 2.0699 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 2.1245 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 3.2858 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 4.0488 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 4.5523 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 -0.4555 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7358 3.4930 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9584 -1.9699 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 0.1574 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 3.0914 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 1.7224 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3988 -2.6610 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 -2.6734 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2408 0.3517 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 0.5267 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0071 -2.2085 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 -0.8390 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 1.0776 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 1.0862 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -0.2031 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2381 -0.1944 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4217 -4.0557 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 -4.0680 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4719 0.9151 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7637 1.0899 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3588 -2.8235 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3409 -2.1943 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 -4.7592 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7333 1.2843 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 -3.2268 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 1.8181 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5574 0.3422 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 0.1722 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 1.4603 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 2.3916 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 2.7502 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 1.8060 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7176 3.9653 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 3.8153 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4665 3.7934 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1713 4.8546 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 5.4337 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 4.8982 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 -0.1618 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 2.6108 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 3.9013 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 -2.1281 -2.3700 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2033 -2.1590 1.6734 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0508 0.0734 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7967 0.3768 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2278 1.5540 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 1.5723 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1739 -0.6877 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 -0.6413 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -4.5939 -2.3586 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2406 -4.6161 1.6592 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.2266 1.0672 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9683 1.3755 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4687 -2.9157 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1112 -2.2271 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7659 -3.8361 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1671 -1.9682 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0328 -1.4415 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8492 -3.1648 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0220 -5.8451 -0.3490 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.6919 1.7227 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9140 -4.8969 1.6353 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 20 1 0 0 0 0
16 21 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 2 0 0 0 0
20 55 1 0 0 0 0
21 31 1 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 35 1 0 0 0 0
30 63 1 0 0 0 0
31 36 2 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
M ISO 5 54 2 55 2 62 2 63 2 72 2
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-[4-[4-[4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]piperidin-1-yl]butanoyl]phenyl]propanoic 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)/i3D,5D,6D,10D,11D
4.3 InChlKey
XGHOVGYJHWQGCC-KILXEUBNSA-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
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C2=CC=CC=C2)OC3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)C(C)(C)C(=O)O)[2H])[2H]
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
