3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
0.7363 4.2205 0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 2.4399 -0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 0.0767 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 -2.6130 -0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 -3.7571 0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 -1.0548 -1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7026 -1.5125 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6174 2.8965 0.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5778 0.6155 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4003 1.9867 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 2.5761 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 -0.1989 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 0.3978 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 1.7995 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 4.0432 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 0.0589 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -0.4300 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 -1.5980 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 3.0295 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -1.8192 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 -2.4011 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6256 -0.2038 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 -0.2060 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 -0.7325 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 -0.9940 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 -0.7414 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6769 2.7441 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8758 -1.5479 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 0.3148 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 -2.9898 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 -4.3998 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 4.5081 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 4.5063 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5077 -2.1000 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -0.0046 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 0.0011 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 -0.9490 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 1.9061 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1707 3.6304 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7454 2.9620 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7477 -0.9381 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0654 -2.5834 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 0.8021 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3005 -0.6298 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7849 0.9670 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 -3.5711 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 -2.1060 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3018 -3.6126 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -4.0496 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 -5.4761 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -4.2169 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 21 1 0 0 0 0
5 31 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
8 19 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 26 2 0 0 0 0
23 36 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 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
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1,3-benzodioxol-5-yl)-4,5,6,7-tetramethoxy-3H-benzo[f][2]benzofuran-1-one
4.2 InChl
InChI=1S/C23H20O8/c1-25-16-8-12-17(11-5-6-14-15(7-11)31-10-30-14)18-13(9-29-23(18)24)20(26-2)19(12)22(28-4)21(16)27-3/h5-8H,9-10H2,1-4H3
4.3 InChlKey
JZLOANXPTOXARG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC)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
