3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
5.9662 1.1146 -1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 1.8478 1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8004 -1.2489 -0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 -2.2223 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 -0.7702 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 -3.1344 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -2.6679 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 -0.3488 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -2.6349 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3381 -1.8095 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9995 -0.8033 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 -1.7085 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 -1.0595 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 -0.7605 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 -0.3909 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4101 0.5860 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 -0.2674 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 0.4823 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 0.6146 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 0.9864 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2866 0.7537 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 1.6794 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6670 2.0407 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2864 2.9664 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 3.1471 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1762 0.3701 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6237 3.2381 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -2.2924 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 -0.0840 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 -0.6481 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4970 -3.1832 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 -4.1565 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 -2.6584 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -3.7059 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 0.6702 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 -0.3139 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 -2.7250 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3203 -3.2904 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 -0.8384 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8335 -1.4866 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2878 -1.2808 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -2.6801 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -0.9534 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0631 -0.5575 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 0.7678 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6805 -0.1008 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 1.5550 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3522 2.1815 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8998 3.8278 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4635 4.1491 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8381 0.8988 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6761 0.2901 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9750 -0.6278 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4632 3.5617 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 3.4542 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 3.7934 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 26 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 16 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
13 43 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 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 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 25 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine
4.2 InChl
InChI=1S/C24H29NO2/c1-26-23-15-21-13-20(14-22(21)16-24(23)27-2)12-18-8-10-25(11-9-18)17-19-6-4-3-5-7-19/h3-7,13,15-16,18H,8-12,14,17H2,1-2H3
4.3 InChlKey
WEXHLNQRFRJSQX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=C(CC2=C1)CC3CCN(CC3)CC4=CC=CC=C4)OC
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
