3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.6623 -2.9901 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9616 1.7715 0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5299 -0.9297 0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5295 0.3755 -0.5462 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 -0.0696 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -1.0287 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -0.8401 -0.4964 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2493 -0.2735 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 -0.2441 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 0.6147 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 0.6427 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 0.5772 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 -1.7798 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 0.3331 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9533 -1.0133 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 1.1934 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6541 1.2806 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2353 -1.4723 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 0.6076 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 0.8472 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2505 -0.5198 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7197 -0.2959 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3713 0.9678 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8863 -0.8391 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5377 0.4246 1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2952 -0.4788 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5933 3.1390 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3750 0.9672 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -0.8772 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0711 -2.0667 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -1.0694 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 -0.0205 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 -1.3255 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 -1.2939 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 0.0052 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 0.3820 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1606 1.6700 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 1.6981 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 0.4183 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 1.1175 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 1.1716 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 2.2355 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8514 1.2546 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 2.3177 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4397 -2.5313 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4111 -0.5870 -2.0189 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8031 1.6835 1.5989 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.4759 -1.5429 -1.0602 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8585 0.7080 2.5477 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5425 -1.8993 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2038 -0.9011 1.2230 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5081 3.7328 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9127 3.4716 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1961 3.3338 -0.9390 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 50 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 28 1 0 0 0 0
6 7 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 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 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 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 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 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
M ISO 5 46 2 47 2 48 2 49 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3/i2D,3D,4D,5D,6D
4.3 InChlKey
DJRBBQJREIMIEU-VIQYUKPQSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CN2CCC(CC2)CC3CC4=CC(=C(C=C4C3=O)O)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
