3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 0 0 0 0 0 0999 V2000
-0.3845 -4.1631 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 -2.5111 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 1.4290 -1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 1.7466 0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 2.4446 0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 -2.7735 0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 3.6952 0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0730 -0.5803 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 -1.9522 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 -2.5862 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1030 0.1869 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -0.4563 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 -1.8565 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3890 0.0248 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 -4.0411 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0096 -2.9517 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 1.5840 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 0.3248 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 0.4170 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 0.2103 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 1.7128 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 2.3403 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 0.9872 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 1.1687 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 0.7901 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2655 1.9084 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0947 2.9012 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -4.4390 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 -4.5966 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 2.1135 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 -0.1382 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 0.2826 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 -0.0957 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 0.9349 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 -3.4673 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1592 1.3607 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 2.9730 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 3.9557 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3290 2.0527 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3586 3.5524 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 3.4745 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 16 2 0 0 0 0
7 22 1 0 0 0 0
7 38 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 23 1 0 0 0 0
19 32 1 0 0 0 0
20 25 2 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 34 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1,3-benzodioxol-5-yl)-4,7-dihydroxy-6-methoxy-3H-benzo[f][2]benzofuran-1-one
4.2 InChl
InChI=1S/C20H14O7/c1-24-15-6-11-10(5-13(15)21)17(18-12(19(11)22)7-25-20(18)23)9-2-3-14-16(4-9)27-8-26-14/h2-6,21-22H,7-8H2,1H3
4.3 InChlKey
IFYIHGHEIRCOSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=C3COC(=O)C3=C2C4=CC5=C(C=C4)OCO5)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
