3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
2.8581 0.6197 2.0146 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 1.7591 1.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -1.6067 2.6438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 -0.4348 -1.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 -2.5174 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 3.4059 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8175 -1.9946 -3.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6318 1.2477 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3837 0.7619 -1.1033 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.1224 -0.4636 0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1737 1.0430 -0.0066 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0054 -1.2427 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 1.5363 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4184 -0.6608 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 -1.0115 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7420 1.2899 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9210 -0.9696 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 -1.5571 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -1.4733 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1135 -2.0609 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 -2.0190 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9289 2.9292 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -1.4300 -2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 3.5672 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 -0.6565 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -2.1815 3.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6074 0.5472 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -3.8979 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9294 0.9058 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 0.9624 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9807 1.1885 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3870 1.3017 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2353 1.5278 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4386 1.5844 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5680 -0.5909 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6786 1.2477 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 -2.2941 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 -1.2503 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1019 1.5017 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6095 2.5953 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9847 -1.2230 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9240 -0.8090 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7193 2.3387 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3015 1.2249 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2971 0.7429 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 -2.4960 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 -0.4547 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 4.5064 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5337 2.9040 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0640 3.7856 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -0.2807 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 -1.3687 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 -2.1389 4.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 -1.5991 4.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 -3.2390 3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 -4.1354 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9692 -4.1100 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7976 -4.5224 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 1.1534 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 1.3503 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0537 1.7489 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4153 1.8487 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 27 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 34 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpiperidin-3-yl] acetate
4.2 InChl
InChI=1S/C25H28ClNO7/c1-14(28)34-22-13-27(2)10-9-16(22)23-20(32-3)12-21(33-4)24(25(23)31)19(30)11-18(29)15-7-5-6-8-17(15)26/h5-8,12,16,22,31H,9-11,13H2,1-4H3
4.3 InChlKey
UHNKFJPOIBHQEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1CN(CCC1C2=C(C(=C(C=C2OC)OC)C(=O)CC(=O)C3=CC=CC=C3Cl)O)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
