3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-4.3208 -0.1047 -1.7232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 -1.1211 -2.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6366 -0.4032 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2869 -0.9157 -1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 0.4999 0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 0.2293 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6670 -0.9752 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 1.4946 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8418 -0.0025 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 -0.7095 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5753 1.6786 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 0.7117 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6129 -1.3055 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7800 1.2136 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 -0.2680 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -0.0850 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2140 -1.9947 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4489 1.4830 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 -1.7975 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9614 2.0461 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -1.0315 -0.9585 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9132 -3.1759 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2995 2.5850 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4098 -2.9787 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8118 3.1482 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4360 -0.5907 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0111 -3.6679 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4808 3.4175 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2709 -1.4425 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 0.6678 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4016 0.6579 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 0.2232 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5628 -1.0354 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1850 1.0748 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8038 2.0798 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5701 0.6992 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4682 -0.3047 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 0.3745 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -1.2088 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 -1.8809 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 2.3906 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 1.4602 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 -1.5931 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6306 -0.6243 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 2.5633 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8224 1.8821 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 1.7264 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3908 0.6274 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 -0.0695 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 -1.3073 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 -1.0007 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0283 -0.2894 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 0.9628 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -1.6276 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3178 0.8646 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 -1.2858 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4570 1.8713 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 -2.0426 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3858 -3.7101 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8176 2.7971 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4882 -3.3610 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9528 3.7973 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5569 -4.5867 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 4.2762 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0835 -1.4897 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 -2.4261 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 1.3407 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1981 -1.7176 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4887 2.0617 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7597 2.1362 -1.1893 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1626 2.8616 0.3275 H 1 0 0 0 0 0 0 0 0 0 0 0
9.8369 2.3187 0.1862 H 1 0 0 0 0 0 0 0 0 0 0 0
8.5059 -0.3019 2.4169 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7934 1.3208 2.4364 H 1 0 0 0 0 0 0 0 0 0 0 0
9.5424 1.1140 2.2659 H 1 0 0 0 0 0 0 0 0 0 0 0
11.2689 -1.0094 0.0562 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 21 1 0 0 0 0
2 65 1 0 0 0 0
3 37 1 0 0 0 0
3 76 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 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 16 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
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
18 23 1 0 0 0 0
18 55 1 0 0 0 0
19 24 2 0 0 0 0
19 56 1 0 0 0 0
20 25 2 0 0 0 0
20 57 1 0 0 0 0
21 26 1 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 28 2 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
25 62 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 66 1 0 0 0 0
30 34 2 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
M ISO 6 70 2 71 2 72 2 73 2 74 2 75 2
4. 国际命名与标识
4.1 IUPAC Name
3,3,3-trideuterio-2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-(trideuteriomethyl)propanoic acid
4.2 InChl
InChI=1S/C32H39NO4/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/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)/i1D3,2D3
4.3 InChlKey
RWTNPBWLLIMQHL-WFGJKAKNSA-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)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)(C(=O)O)C([2H])([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
