3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-1.8331 -1.4107 1.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 1.4399 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -3.0426 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 -1.3944 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 -0.0244 3.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 1.1091 0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6013 1.0884 -0.9280 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.1949 -0.5901 -1.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9342 -0.2794 0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4807 0.5061 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 0.0083 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 0.7435 -2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 -0.7847 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0896 0.2564 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 1.3825 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -2.0125 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 0.0675 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2572 -2.1996 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0496 -1.1601 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8376 -1.1340 2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2685 1.1819 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 2.4911 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 2.4319 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 -2.4090 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 3.7348 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 -1.5206 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 0.6041 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 0.2110 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 1.4653 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -0.9117 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 0.2845 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1231 1.5654 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -0.1476 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4758 1.6861 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1583 2.2206 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5790 0.5212 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -3.1559 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -3.8109 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1076 3.2727 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 -3.0532 3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -2.9141 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 -2.1813 4.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3404 3.5301 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 4.5448 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 4.0899 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 -0.6043 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 19 1 0 0 0 0
4 46 1 0 0 0 0
5 20 2 0 0 0 0
6 21 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 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4S)-4-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-1-methylpiperidin-3-yl] acetate
4.2 InChl
InChI=1S/C18H21NO6/c1-9-6-12(21)17-14(23)7-13(22)16(18(17)24-9)11-4-5-19(3)8-15(11)25-10(2)20/h6-7,11,15,22-23H,4-5,8H2,1-3H3/t11-,15-/m1/s1
4.3 InChlKey
LTVZFRYSQOSHSI-IAQYHMDHSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@@H]3CCN(C[C@H]3OC(=O)C)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
