3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-0.1913 -0.6042 -0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6557 -0.2934 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 -2.4420 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2001 2.1200 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 -2.8094 -0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1648 0.9431 -1.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 2.8450 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0725 -0.6078 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 3.1104 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 -1.9000 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 0.8110 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 -0.4401 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 0.9364 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 -0.2151 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -1.4424 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -1.5897 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 0.5118 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 0.1928 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 1.9940 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 1.7621 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 0.7919 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 0.4626 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 -0.7122 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7336 -0.4230 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8460 -1.7067 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 -1.0283 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3389 0.2608 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 2.5008 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -3.5844 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 3.0291 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 -2.4731 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 1.4877 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8867 -1.1403 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4329 -2.1119 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 -1.8478 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 -0.3380 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0789 1.0096 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8304 3.5506 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 2.3886 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 1.8955 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 -4.5294 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 -3.8005 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 -3.0594 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 3.9021 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 2.1686 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 3.2272 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 -3.1445 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 -3.0819 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 -1.7078 3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 19 2 0 0 0 0
10 26 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 33 1 0 0 0 0
24 26 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
27 36 1 0 0 0 0
27 37 1 0 0 0 0
28 38 1 0 0 0 0
28 39 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7,9-trimethoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-[1,3]dioxolo[4,5-g]chromen-8-one
4.2 InChl
InChI=1S/C21H18O10/c1-23-10-5-9(6-11-15(10)28-7-27-11)14-18(25-3)13(22)12-16(24-2)20-21(30-8-29-20)19(26-4)17(12)31-14/h5-6H,7-8H2,1-4H3
4.3 InChlKey
IFRKPKWNSUEXHO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OCO2)C3=C(C(=O)C4=C(O3)C(=C5C(=C4OC)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
