3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-0.3527 -0.6656 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8197 -0.4183 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 -2.5178 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3834 1.9676 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9026 -2.8485 -0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 2.7327 0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 2.9653 0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 1.2284 -1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -2.0614 1.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 -0.6969 -0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 0.7035 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 -0.5190 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 0.8118 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4616 -0.3270 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 -1.5262 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 -1.6563 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 0.4399 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 1.8743 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 1.6623 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 0.1416 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9988 -1.8086 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 -0.8292 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6906 0.8305 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 0.5488 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -1.1111 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6111 -0.4220 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7026 2.8255 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -3.1206 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 3.7908 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4326 2.4388 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 -2.7188 2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 -1.7144 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5685 -2.2943 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5751 -1.8715 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7654 -1.3313 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 1.5809 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0263 3.7892 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 2.9877 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 2.3951 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -4.1068 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 -2.3765 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5588 -3.1316 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5081 4.3519 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 4.4861 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 3.4458 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0236 2.8591 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0971 2.2431 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 3.1638 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 -3.4417 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 -3.2900 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 -2.0201 3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4351 -1.8174 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0796 -1.4403 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -2.6732 -0.7444 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 21 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 18 2 0 0 0 0
8 24 1 0 0 0 0
8 30 1 0 0 0 0
9 25 1 0 0 0 0
9 31 1 0 0 0 0
10 26 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 18 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 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 25 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 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
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
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
4.2 InChl
InChI=1S/C22H22O10/c1-24-11-7-10(8-12(25-2)16(11)26-3)15-19(28-5)14(23)13-17(27-4)21-22(31-9-30-21)20(29-6)18(13)32-15/h7-8H,9H2,1-6H3
4.3 InChlKey
HJYMRTVKQHJJQW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C4C(=C3OC)OCO4)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
