3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.0626 2.1806 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -0.2122 -1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 -1.5359 0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -2.6148 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 2.5090 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1697 0.6440 -0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 -0.7533 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0854 1.3268 0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9756 0.8608 0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3725 0.6268 -0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2266 1.9080 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -0.4161 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -0.2347 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -0.0635 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 1.0563 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1637 -1.3358 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 1.2485 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 0.0653 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 0.1506 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 -1.1387 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7003 -0.5656 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 0.3269 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 -3.3339 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5981 -0.6991 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 1.2085 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 1.5809 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7784 2.8547 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1053 1.6085 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 -1.1358 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 0.3876 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1599 -0.3294 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1919 -2.0064 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 -1.6387 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5735 -0.1004 2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7311 -0.4139 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7043 2.4861 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 -4.2480 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0497 -2.7470 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -3.6102 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9687 -1.6247 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9842 -0.6219 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9362 0.1465 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 36 1 0 0 0 0
6 18 2 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 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
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R)-8-hydroxy-3-[(1R)-1-hydroxy-3-oxobutyl]-5-methoxy-4-oxo-2,3-dihydrochromene-7-carboxylate
4.2 InChl
InChI=1S/C16H18O8/c1-7(17)4-10(18)9-6-24-15-12(13(9)19)11(22-2)5-8(14(15)20)16(21)23-3/h5,9-10,18,20H,4,6H2,1-3H3/t9-,10-/m1/s1
4.3 InChlKey
CPKWWLAIWAXHRC-NXEZZACHSA-N
4.4 Canonical SMILES
CC(=O)C[C@H]([C@H]1COC2=C(C(=CC(=C2C1=O)OC)C(=O)OC)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
