3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-2.1739 0.8988 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 2.5085 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5839 1.4153 0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9037 -1.3217 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 -2.9768 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 0.6344 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7528 -1.0772 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8939 0.3080 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 1.1574 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5319 -1.6247 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 0.6029 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -0.7847 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 -1.9033 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1570 -1.3360 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 0.1283 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 3.1451 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 1.8114 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 -1.5855 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -2.9835 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0544 -1.9452 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0392 -3.4277 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 4.2180 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8803 2.7658 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8994 2.9902 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9675 2.4524 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4140 0.9372 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 2.3795 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 -2.0116 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -0.6600 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -2.3075 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-6,7,8-trimethoxychromen-2-one
4.2 InChl
InChI=1S/C12H12O6/c1-15-10-8(14)6-4-5-7(13)18-9(6)11(16-2)12(10)17-3/h4-5,14H,1-3H3
4.3 InChlKey
DJOTWQSMTJGHHT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C=CC(=O)O2)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
