3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
2.4332 -2.7550 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5875 2.0173 0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2352 -0.6780 0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 0.4650 -0.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0375 -0.0106 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 -0.9730 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 -0.5943 -0.5840 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5536 0.0071 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1787 -0.3810 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 0.8932 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 0.5174 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8556 0.8088 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 -1.5402 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 0.5720 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6646 -0.7715 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0506 1.2882 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 1.5207 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 -1.2264 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2941 0.5788 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 1.0919 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 -0.2724 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0216 -0.2112 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7181 0.7110 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1732 -0.8691 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8696 0.0531 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5972 -0.7369 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2554 2.5731 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4904 -2.0779 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 1.0070 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1860 -1.9989 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4775 -0.9830 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0088 -0.6589 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 0.4009 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -1.0122 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -1.4295 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -0.2911 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 0.8192 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 1.9420 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 1.5457 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 0.1527 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 1.4911 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 1.2471 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1974 1.5230 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 2.2660 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 2.5744 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 -2.2921 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7011 -0.3248 -2.1104 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1735 1.3364 1.8362 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.7396 -1.4846 -1.3388 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.2021 0.1592 2.5948 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.4943 -1.2484 1.0127 H 1 0 0 0 0 0 0 0 0 0 0 0
8.0037 3.2846 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5458 3.1058 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7637 1.7902 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5638 -2.2207 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2662 -2.4666 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9730 -2.6338 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
M ISO 5 47 2 48 2 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
5,6-dimethoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/i3D,4D,5D,6D,7D
4.3 InChlKey
ADEBPBSSDYVVLD-DKFMXDSJSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CN2CCC(CC2)CC3CC4=CC(=C(C=C4C3=O)OC)OC)[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
