3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
2.3974 1.1259 2.5289 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -1.8741 1.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 0.4493 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 -1.7258 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 2.9955 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 4.1157 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8672 -3.9489 0.0231 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.2509 -1.9650 -0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0374 -2.6481 0.9673 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0755 -1.9333 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -4.0290 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -3.3436 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 -0.6269 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 0.5563 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4721 -5.2742 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 -0.5822 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 1.7785 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 0.6424 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 1.8275 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 3.0103 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 1.6093 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 2.8419 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 1.3793 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 1.1529 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 1.3913 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4927 0.9411 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3616 1.1795 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 0.9545 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 -2.6181 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -2.7609 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 -1.3962 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 -1.4977 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -4.4488 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 -4.7010 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -3.9657 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -3.2716 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 -5.9696 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6777 -5.7033 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 -5.2081 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -2.3351 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0988 0.6718 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 3.7321 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 -2.4910 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 3.7478 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 1.5634 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0946 0.7640 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8461 1.1892 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1857 0.7894 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 40 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 19 1 0 0 0 0
5 44 1 0 0 0 0
6 20 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 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
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
4.2 InChl
InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
4.3 InChlKey
BIIVYFLTOXDAOV-YVEFUNNKSA-N
4.4 Canonical SMILES
CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O
4.5 lsomeric SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O
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
