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
2.7844 0.0708 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 0.8783 2.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 3.4835 0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 1.4284 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 2.0166 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6252 1.4975 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 3.4147 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 2.9132 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 2.8864 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 3.4987 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 -0.3058 0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3431 2.9026 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9321 -1.7582 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 0.0038 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 1.4143 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5073 -1.7908 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 0.5869 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4448 -0.9626 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 -2.1891 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 -2.6647 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4283 0.3106 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0951 -0.0182 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1290 -3.2874 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7973 -1.8328 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9056 -1.2186 -2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 1.1596 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -0.7605 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6810 0.3849 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2156 -1.5353 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 -3.5266 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1041 -4.0022 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5401 0.5955 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 0.2664 -2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -4.4332 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4294 0.5734 -2.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 2.0342 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 2.0567 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 1.3491 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8008 0.7754 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 1.1859 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 3.8027 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 4.0976 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 3.5701 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 2.9269 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 3.1151 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9350 1.7945 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 3.3545 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 4.5820 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0938 0.2726 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0134 3.4150 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7091 3.0768 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2382 -1.4949 2.4137 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6131 -2.3569 -0.9070 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5297 0.3362 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 -0.2634 -2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9581 -3.8292 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2669 -3.3747 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8967 -3.8087 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5686 -2.4647 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5779 -2.2348 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2337 -0.8370 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6659 -1.8422 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3180 -0.2065 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0348 -1.1723 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9044 2.2023 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 -1.2214 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6300 0.8553 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 -2.5762 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1286 -3.8621 3.0966 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5085 -4.7088 -0.2023 H 1 0 0 0 0 0 0 0 0 0 0 0
8.4918 0.8353 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1215 0.2472 -3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 -5.4747 1.7953 H 1 0 0 0 0 0 0 0 0 0 0 0
8.2951 0.7949 -2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 15 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 8 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 12 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 49 1 0 0 0 0
12 15 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 26 2 0 0 0 0
17 27 1 0 0 0 0
18 28 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 52 1 0 0 0 0
20 31 2 0 0 0 0
20 53 1 0 0 0 0
21 32 1 0 0 0 0
21 54 1 0 0 0 0
22 33 2 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
27 29 2 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
30 34 2 0 0 0 0
30 69 1 0 0 0 0
31 34 1 0 0 0 0
31 70 1 0 0 0 0
32 35 2 0 0 0 0
32 71 1 0 0 0 0
33 35 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
M ISO 5 52 2 53 2 69 2 70 2 73 2
4. 国际命名与标识
4.1 IUPAC Name
1-(4-tert-butylphenyl)-4-[4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]piperidin-1-yl]butan-1-one
4.2 InChl
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/i4D,6D,7D,11D,12D
4.3 InChlKey
MJJALKDDGIKVBE-UAVBZTRNSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4
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)[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
