3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.8254 2.0582 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7052 -1.7808 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3996 0.8131 0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 -1.6958 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5498 -0.3194 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -0.2278 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 0.5198 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7562 1.0746 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -0.5720 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 0.3007 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 -1.1895 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 1.4230 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 -0.8387 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 0.4646 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5001 1.7202 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1238 0.5153 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1574 -0.1231 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5009 0.3073 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5345 -0.3313 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 -0.1162 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -2.5488 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 1.2989 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2094 -0.7521 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 -2.2081 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 2.4379 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 2.5851 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 0.8443 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 -0.2958 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0188 0.4763 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 -0.6603 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5219 -1.9001 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 -3.1204 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8849 -3.2490 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1098 1.5268 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6028 2.2150 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0868 0.5397 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2715 -0.8633 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8506 -1.7350 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1391 -0.0018 1.6849 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 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 9 2 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 15 2 0 0 0 0
8 12 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3
4.3 InChlKey
YHXIOAVHEXKZCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)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
