3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
1.6470 1.8459 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8518 0.1802 -1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5388 1.7308 0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6988 -0.2590 0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 -0.2979 -0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -1.1325 -0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 0.9012 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 -0.8474 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8241 1.9884 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5119 0.1825 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2141 1.4721 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 -1.3091 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 -2.5099 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 -3.2095 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -2.4333 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 -0.9331 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 -0.3592 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 -0.6739 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 -0.1009 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4965 1.1328 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 1.2606 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 -0.5979 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0113 2.1178 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 0.2475 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2884 1.6039 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 1.3702 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 0.6541 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 -1.1789 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 -1.7242 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8172 2.3383 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5822 2.8524 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 -0.2345 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6242 0.4036 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2715 1.2849 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9688 2.2301 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9445 -1.6193 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2594 -2.1841 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 -3.0917 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 -2.4511 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 -3.2746 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 -4.2348 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 -2.7718 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 -2.6912 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5081 -1.6505 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8762 3.1773 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1459 2.2686 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3481 0.4606 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 20 2 0 0 0 0
4 24 1 0 0 0 0
4 47 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 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 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-4-(2-piperidin-1-ylacetyl)-2,3-dihydro-1H-chromeno[3,4-b]pyridin-5-one
4.2 InChl
InChI=1S/C19H22N2O4/c22-13-6-7-16-15(11-13)14-5-4-10-21(18(14)19(24)25-16)17(23)12-20-8-2-1-3-9-20/h6-7,11,22H,1-5,8-10,12H2
4.3 InChlKey
RCGISSJDMXQGAD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)CC(=O)N2CCCC3=C2C(=O)OC4=C3C=C(C=C4)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
