3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
3.6748 -1.6427 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -0.2347 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -0.9894 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1638 0.9058 1.7616 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8047 -1.7494 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 -3.6976 -0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9989 4.5319 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 -3.4302 -0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 4.3534 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -1.0254 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9981 -1.0360 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 -0.7561 0.0489 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7548 0.3980 0.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4016 -0.2819 0.6764 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0724 -1.9191 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1358 -0.5644 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 -0.2765 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6830 -1.5022 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 0.8942 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 -1.5758 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 -0.4560 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 0.8028 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 -2.8581 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9371 -0.6053 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 2.1598 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 -2.9733 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 1.9798 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 3.3171 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 3.2274 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 -0.7407 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 -0.6109 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9219 -0.8801 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6676 -0.8863 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0820 -0.7535 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0065 -1.1229 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 5.0424 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2010 4.9559 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 1.2233 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 0.1821 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5283 -2.0088 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1584 -2.8784 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3889 -0.3693 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5201 0.2604 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7064 -0.2069 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 0.1897 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8675 -3.1371 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 -3.0221 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2353 2.2646 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5822 -1.9144 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7143 1.9623 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9784 -0.7388 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 -0.5049 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6730 -0.7592 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6286 -0.3125 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4500 -2.0820 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 6.0175 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 5.1722 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 4.3737 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 5.2629 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 5.8436 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 4.2641 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 44 1 0 0 0 0
4 13 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 49 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 28 1 0 0 0 0
7 36 1 0 0 0 0
8 26 2 0 0 0 0
9 29 1 0 0 0 0
9 37 1 0 0 0 0
10 32 1 0 0 0 0
10 35 1 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 25 2 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 27 2 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 34 2 0 0 0 0
31 52 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1,3-benzodioxol-5-yl)-4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
4.2 InChl
InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)15-8-33-24(29)21(15)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3
4.3 InChlKey
XIARCTMJGANPJU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(CO)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)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
