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
2.7867 -2.7224 0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4330 -0.1871 0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6602 2.3976 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 -0.0018 -0.8637 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 -0.1066 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 -0.9167 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -0.7458 -0.4572 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2696 -0.5271 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 -0.2588 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 0.2102 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 0.4691 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 0.7185 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 -1.5349 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 0.6334 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 -0.6523 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8485 0.6659 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4200 1.6695 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 -0.9642 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 0.4002 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7462 1.3851 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1377 0.0773 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8282 -0.6964 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2444 1.2550 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9038 -0.9430 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3199 1.0083 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1496 -0.0907 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3153 -0.5423 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5792 0.9600 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1078 -1.9801 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6541 -0.6115 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 -1.1229 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 -0.2998 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 -1.6102 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2419 -1.3225 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 0.1402 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 1.2804 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -0.1707 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 0.2413 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 1.5527 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 1.3719 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8813 1.1250 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6984 1.7503 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1162 0.3118 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 2.6787 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5010 -1.9772 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6447 -1.3680 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 2.1242 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5496 -1.7989 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5136 1.6739 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2181 3.2259 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9874 -0.2822 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3094 -0.7121 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9794 -1.4641 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3810 0.2667 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 20 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
4. 国际命名与标识
4.1 IUPAC Name
2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)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
4.3 InChlKey
DSMISVLYMKJMLP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CC(C(=O)C2=C1)CC3CCN(CC3)CC4=CC=CC=C4)O
4.5 lsomeric SMILES
-
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
