3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
2.9843 -0.9776 1.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 -0.3868 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 0.4317 -0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7711 -3.1222 -0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 0.0642 -0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 1.5827 -2.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0275 1.6004 -0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 0.3275 1.5511 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5965 -0.7434 1.7208 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1547 -1.1587 0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7471 0.5724 0.0926 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7717 1.4154 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -0.8400 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 -1.8395 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 0.4738 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 0.9871 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 0.7921 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -1.5308 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9614 -0.2172 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9246 0.7621 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 2.1403 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 -4.0792 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 2.3986 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 1.3470 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8943 -0.7790 2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 -2.2139 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 1.5752 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 1.8334 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 1.0609 3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 2.2222 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 1.2590 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -2.2521 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5163 1.2362 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1316 -0.3101 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1978 1.2104 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 2.9291 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -5.0431 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1929 -3.8448 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 -4.2042 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 3.4024 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 16 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 20 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 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,5R)-4-(7-methoxy-2-oxochromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl] acetate
4.2 InChl
InChI=1S/C17H16O7/c1-8(18)21-16-17(2)15(24-17)14(23-16)10-6-9-4-5-13(19)22-11(9)7-12(10)20-3/h4-7,14-16H,1-3H3/t14-,15-,16+,17-/m1/s1
4.3 InChlKey
CONQHOKMRSEOCW-WCXIOVBPSA-N
4.4 Canonical SMILES
CC(=O)OC1C2(C(O2)C(O1)C3=C(C=C4C(=C3)C=CC(=O)O4)OC)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@]2([C@H](O2)[C@H](O1)C3=C(C=C4C(=C3)C=CC(=O)O4)OC)C
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
