3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.5582 -0.5287 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 -2.6290 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 2.4399 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 -2.2487 0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9056 0.2844 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 3.2919 -0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 1.0044 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -0.2773 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 -1.3723 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4309 0.5397 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 1.2013 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 2.1411 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -1.1799 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 1.8180 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 0.1042 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 0.1582 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 1.0467 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 -1.0928 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 0.6867 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -1.4527 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 -0.5630 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 -3.3723 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 2.6498 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 2.0203 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 -1.8026 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8922 1.3772 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 -2.4251 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5659 3.1158 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6046 -0.8436 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7799 -1.9259 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 1.2339 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 -4.3479 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 -3.5275 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1799 -2.8595 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 23 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
21 29 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6,7-trihydroxy-8-methoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-16-14(20)13(19)12(18)11-9(17)7-10(22-15(11)16)8-5-3-2-4-6-8/h2-7,18-20H,1H3
4.3 InChlKey
FVANZQZQOXHAPG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C(=C1O)O)O)C(=O)C=C(O2)C3=CC=CC=C3
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
