3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
0.6419 -1.8545 -1.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 2.4519 -0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4191 0.2291 -0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8041 1.1018 1.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 -3.1746 -0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -1.2699 1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 -0.4534 -1.3998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3715 0.1519 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 -0.8215 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0799 -0.3552 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5907 1.4703 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 -2.1024 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 -0.5477 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 1.7802 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 0.7768 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2170 -0.8147 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 0.1256 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 -0.6973 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 -0.1934 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 3.1183 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8984 -0.0436 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7057 0.0400 1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9127 0.4605 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2988 0.6216 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2402 -0.0857 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 -1.3701 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 2.8085 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 0.4904 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 -1.0270 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 2.4079 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8847 3.6325 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 3.8608 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -0.3592 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5436 0.4766 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1218 -0.4093 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 -0.7046 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 0.7871 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3892 0.2810 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0010 0.0456 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5927 1.6751 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 12 2 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 2 0 0 0 0
11 14 2 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
16 18 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-4,6-dimethoxy-3-[4-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C18H16O6/c1-4-5-10-7-14(19)13(9-23-10)17-16-12(18(20)24-17)6-11(21-2)8-15(16)22-3/h4-9,17H,1-3H3/b5-4+/t17-/m0/s1
4.3 InChlKey
YORFGPDHNOBVBM-BDUNBXCCSA-N
4.4 Canonical SMILES
CC=CC1=CC(=O)C(=CO1)C2C3=C(C=C(C=C3OC)OC)C(=O)O2
4.5 lsomeric SMILES
C/C=C/C1=CC(=O)C(=CO1)[C@H]2C3=C(C=C(C=C3OC)OC)C(=O)O2
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
