3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.6344 -1.8222 -0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 -3.8694 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 3.7009 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 0.2457 0.1783 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.1014 1.0482 0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0090 1.3896 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 -0.9868 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4476 0.1494 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -0.6883 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 -0.0310 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 0.4284 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 -0.6546 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3833 0.1940 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 -1.9861 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 -0.4192 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 1.5939 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5922 -2.6479 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 0.3126 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4721 2.3412 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 1.7014 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 2.0062 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 2.0557 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8920 1.9465 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8472 -1.6890 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -1.5057 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 0.4463 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 -0.4509 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -1.6271 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 -0.1515 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 0.8710 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 -0.7152 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 0.3306 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 1.0699 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 -0.5597 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 -2.6483 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4979 2.1403 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5336 -0.1905 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 2.2744 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2788 4.0558 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 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 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]chromen-2-one
4.2 InChl
InChI=1S/C16H19NO3/c1-11-4-2-3-7-17(11)10-12-8-16(19)20-15-6-5-13(18)9-14(12)15/h5-6,8-9,11,18H,2-4,7,10H2,1H3/t11-/m1/s1
4.3 InChlKey
GUHQNJIRYWHGGZ-LLVKDONJSA-N
4.4 Canonical SMILES
C[C@@H]1CCCCN1CC2=CC(=O)OC3=C2C=C(C=C3)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
