3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
0.8823 4.2612 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 2.8888 0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 -1.4543 1.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 0.6472 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2363 -1.9497 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1215 -3.4481 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4978 -2.0565 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 2.7536 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 0.6929 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 2.0742 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 -0.0009 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 2.7863 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 0.7236 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0731 2.1301 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 0.0033 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5646 4.2304 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -1.4029 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 3.0082 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 0.0152 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 -2.0860 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 -1.3792 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 -0.3669 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 -0.2857 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 -1.0200 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0418 -1.3029 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3916 -0.9482 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4015 -2.0424 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -4.0508 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9834 -2.4203 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 4.7629 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 4.7026 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -1.9998 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 -0.1529 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 0.0031 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8107 -1.1729 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 3.8328 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 -3.1001 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3310 -1.5333 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2219 -0.0141 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 -5.1366 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3289 -3.7704 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 -3.7582 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9571 -2.9019 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3017 -3.1304 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1090 -1.5373 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
8 18 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 26 2 0 0 0 0
23 34 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 35 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1,3-benzodioxol-5-yl)-4,5-dihydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
4.2 InChl
InChI=1S/C21H16O8/c1-25-14-6-10-15(9-3-4-12-13(5-9)29-8-28-12)16-11(7-27-21(16)24)18(22)17(10)19(23)20(14)26-2/h3-6,22-23H,7-8H2,1-2H3
4.3 InChlKey
WMOWBRWREXGSAP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)O)OC
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
