3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-1.5571 -0.7935 -0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 1.1065 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -2.9819 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 -1.6384 0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 1.5908 1.0624 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1158 0.5499 -0.2999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0936 1.5618 -0.9786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2325 0.6897 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 1.4115 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 0.5958 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 0.6395 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 3.0231 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9050 1.5132 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 0.8341 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 0.5267 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6773 0.9160 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 -1.7895 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 0.6087 -2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 0.8032 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 0.1160 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 -4.1467 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 0.7587 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -0.5161 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 -5.3794 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 1.3184 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6585 -0.0195 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 1.6749 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 0.4279 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 2.1593 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 0.7773 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 -0.4205 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 3.3572 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 3.1732 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 3.6875 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3659 0.5385 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 2.2889 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9240 1.6921 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 0.9449 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2875 0.3621 -2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 0.5179 -3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 0.8650 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -0.6899 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 -4.1594 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7051 -4.1267 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5235 1.5721 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 1.2020 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 0.0277 3.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 0.2405 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 -0.9763 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5023 -1.2828 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -5.3715 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 -6.2904 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 -5.4038 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 17 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] ethyl carbonate
4.2 InChl
InChI=1S/C19H29NO4/c1-6-22-18(21)24-19(10-11-20(5)13-15(19)4)16-8-7-9-17(12-16)23-14(2)3/h7-9,12,14-15H,6,10-11,13H2,1-5H3
4.3 InChlKey
OJGKBIRRFPYKKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)OC1(CCN(CC1C)C)C2=CC(=CC=C2)OC(C)C
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
