3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.4844 -0.3400 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 -2.8274 0.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4609 2.0949 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1701 -0.3749 0.6718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 -0.1242 -0.9130 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1015 -0.1810 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 -0.9474 0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2637 -0.9596 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2640 -0.1441 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 -0.7993 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 0.5353 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -0.0977 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 0.4595 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4512 -1.6965 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 0.3848 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -0.8437 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1128 0.5039 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 1.3831 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9240 -1.1336 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2658 0.4203 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 1.1194 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 -0.1304 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1208 -0.6717 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4574 1.4365 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1891 -0.7491 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5257 1.3591 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3914 0.2662 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6443 2.9735 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0187 -0.9158 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 0.8649 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -1.9775 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 -1.4813 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5262 -1.1653 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 0.3965 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 -0.7136 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 -1.8688 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2873 1.6013 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2572 0.4488 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1480 -0.6162 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 0.9345 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 0.6884 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3335 1.2577 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 0.0079 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9323 1.5546 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 0.6237 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 2.3500 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1901 -2.1015 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9712 -1.4693 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8017 2.3021 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8631 -1.6002 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6856 2.1515 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2237 0.2064 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9611 2.4199 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4278 3.6910 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7231 3.5262 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6494 -1.8911 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0158 -1.0502 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0961 -0.2331 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
23 25 1 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 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C24H29NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,20,23,26H,8-12,15H2,1-2H3
4.3 InChlKey
QKRVJLPAJNHQKT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(C2=O)C(C3CCN(CC3)CC4=CC=CC=C4)O)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
