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
0.0102 -1.2830 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 1.8456 -0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 2.6533 -0.9082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2874 2.2514 -0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6343 -2.1383 0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 2.1804 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 -0.2794 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8558 0.8403 -0.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5138 1.4651 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 0.5377 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -0.9738 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -0.7863 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9281 0.9713 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3101 -1.6885 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4335 -0.5047 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -2.0782 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 -1.2594 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9453 0.0689 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -1.1428 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -2.7162 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7971 2.4410 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8168 -2.2484 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 3.4777 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9687 -1.6336 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9018 0.0315 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 0.4755 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.7244 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 0.3419 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6646 -2.4543 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 0.4585 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5166 -0.7813 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 -3.5752 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7793 -2.7454 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 2.7897 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8518 3.0120 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7018 4.2614 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 3.9281 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1141 -0.8640 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2615 -1.2887 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6310 -2.4671 0.8239 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 8 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 11 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
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
18 30 1 0 0 0 0
19 22 2 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
22 33 1 0 0 0 0
23 35 1 0 0 0 0
23 36 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
[(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
4.2 InChl
InChI=1S/C18H16O6/c1-10(19)23-18-16(21)15-13(20)8-12(22-2)9-14(15)24-17(18)11-6-4-3-5-7-11/h3-9,17-18,20H,1-2H3/t17-,18+/m1/s1
4.3 InChlKey
XXVKJERGKQQVSX-MSOLQXFVSA-N
4.4 Canonical SMILES
CC(=O)OC1C(OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=CC=C3
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)OC)C3=CC=CC=C3
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
