3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
4.3428 0.3132 -0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1690 1.5301 1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5303 -2.2825 -1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 0.9615 -1.1579 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 0.1091 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 -0.2132 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 1.3603 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -0.2844 -1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 1.2405 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 0.8977 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 2.3065 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 -0.0792 0.2723 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3431 2.2950 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3530 0.8119 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 -1.5536 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0585 -0.8732 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 1.5835 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7089 -0.2386 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 0.9489 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4667 -1.3295 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9144 1.0646 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9146 1.3793 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6730 -2.2775 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6135 -2.1860 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1520 0.1323 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2226 -2.1312 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4546 0.8875 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7013 -0.7710 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 1.4811 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4392 -0.1774 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0375 1.8848 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 2.1994 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9936 -3.6338 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9338 -3.5423 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5992 2.4522 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 -4.2661 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 -0.7487 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6379 -1.1631 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 0.5456 -2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 1.5412 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 2.2407 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 -1.1460 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 -0.4551 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 2.1860 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 0.4528 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6661 0.4609 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5372 0.2461 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 2.8266 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5467 2.9037 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 0.0901 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 1.8110 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7106 3.3267 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4587 -1.7960 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4956 -0.4875 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4868 0.6332 2.5423 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5029 1.1897 -1.7414 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5707 -1.8002 2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4802 -1.6416 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9292 0.4922 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2215 1.0082 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1429 -0.3360 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0585 -1.8793 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5281 -2.9327 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2358 -2.5441 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2218 1.3251 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 -1.6440 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0272 2.3657 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 -0.6077 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4744 2.0822 2.7238 H 1 0 0 0 0 0 0 0 0 0 0 0
8.4767 2.6394 -1.5369 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1408 -4.1977 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0375 -4.0344 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4739 3.0905 0.6894 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3738 -5.3221 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8253 -2.5387 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 75 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 37 1 0 0 0 0
6 8 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 9 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 13 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 50 1 0 0 0 0
13 17 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 29 2 0 0 0 0
19 30 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 31 1 0 0 0 0
21 55 1 0 0 0 0
22 32 2 0 0 0 0
22 56 1 0 0 0 0
23 33 1 0 0 0 0
23 57 1 0 0 0 0
24 34 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 30 2 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
31 35 2 0 0 0 0
31 69 1 0 0 0 0
32 35 1 0 0 0 0
32 70 1 0 0 0 0
33 36 2 0 0 0 0
33 71 1 0 0 0 0
34 36 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
M ISO 5 55 2 56 2 69 2 70 2 73 2
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-4-[4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]piperidin-1-yl]butan-1-one
4.2 InChl
InChI=1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3/i3D,5D,6D,10D,11D
4.3 InChlKey
UDZUMQUGNZBRMN-KILXEUBNSA-N
4.4 Canonical SMILES
CC(C)(CO)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)CO)[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
