3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-4.8639 4.2470 -1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 -1.9012 0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -1.0193 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 -1.5825 -2.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9703 -4.0283 -2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 1.6190 -0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1191 0.6878 1.1509 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 1.3393 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 2.5715 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 1.7164 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 3.3050 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4125 2.4508 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 3.6747 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 -0.0932 0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8096 -1.4130 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -0.3676 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 0.1576 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 -2.0706 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 -3.1191 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -3.3783 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 1.3366 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5203 -0.5303 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 -3.8663 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 1.8276 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 -0.0394 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 -3.5294 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8032 1.1396 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1639 0.8656 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 0.6452 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 2.3040 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 3.2642 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 2.3565 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 0.8156 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9750 2.6817 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 4.2106 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 1.7692 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2337 2.7563 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 4.4241 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 1.4003 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 0.4346 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4855 5.0258 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 1.9220 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 -1.4532 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 -4.8188 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 -2.2317 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 2.7511 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6223 -0.6239 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 -3.6135 2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7059 -4.4947 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 -2.7831 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0270 1.3908 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1450 -0.1323 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3116 0.8281 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 18 1 0 0 0 0
4 45 1 0 0 0 0
5 20 2 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2-[1-[(4-hydroxycyclohexyl)amino]-2-(4-methoxyphenyl)-2-oxoethyl]-6-methylpyran-4-one
4.2 InChl
InChI=1S/C21H25NO6/c1-12-11-17(24)20(26)21(28-12)18(22-14-5-7-15(23)8-6-14)19(25)13-3-9-16(27-2)10-4-13/h3-4,9-11,14-15,18,22-23,26H,5-8H2,1-2H3
4.3 InChlKey
KPOAWCBWNSUUSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(O1)C(C(=O)C2=CC=C(C=C2)OC)NC3CCC(CC3)O)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
