3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
-0.8641 0.8735 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 0.6277 -1.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3765 0.9518 0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 -2.6190 0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 -2.8751 0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1478 2.8799 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 0.0657 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 -0.2546 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -0.5472 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 0.4803 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 -1.5190 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2205 0.7063 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 0.1792 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 0.6652 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 0.2549 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -1.7481 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 0.5591 1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2164 -0.6569 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 1.8605 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5899 0.9270 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3858 1.7553 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 0.4991 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 -3.0657 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 0.0472 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 0.1667 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7467 0.7053 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 -1.6258 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 2.8403 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9666 1.9068 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3474 0.1685 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0726 0.4072 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -2.3202 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -3.3682 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 -3.9474 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0831 2.6223 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 16 2 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
17 26 1 0 0 0 0
18 22 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzodioxol-5-yl)-7-hydroxy-3-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H12O6/c1-20-17-15(19)11-4-3-10(18)7-13(11)23-16(17)9-2-5-12-14(6-9)22-8-21-12/h2-7,18H,8H2,1H3
4.3 InChlKey
ZVVHEMAXIYCVCR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(OC2=C(C1=O)C=CC(=C2)O)C3=CC4=C(C=C3)OCO4
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
