3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.1024 -0.4831 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 3.3463 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5545 -0.2572 -2.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 -0.5534 2.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1636 -0.7180 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4865 -2.2891 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 0.5592 0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6445 1.9168 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 0.2176 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 2.2062 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 1.0307 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 -0.2479 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 -0.0147 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 0.1355 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3887 1.1954 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -1.3628 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 -0.1793 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3036 -0.3295 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 -0.4117 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6704 -1.2006 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2193 0.0750 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 0.9407 -2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 0.5755 2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4967 -2.0988 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8904 -2.0526 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 0.5767 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 2.7071 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 1.9467 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 0.0468 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 0.3022 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 2.1816 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 -2.3588 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 0.2690 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9239 1.3090 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 0.7153 -3.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 1.7084 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0146 1.3151 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 0.2344 3.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4235 1.0290 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0098 -2.5364 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5799 -2.1798 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2072 -2.6467 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1616 -1.6115 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2554 -1.4595 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3865 -3.0272 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 21 2 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
20 21 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
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C19H20O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-9,15H,10H2,1-4H3
4.3 InChlKey
CFUKYQSRIQIJIT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC(=C(C(=C3)OC)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
