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
0.5774 0.5012 -0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8996 2.0624 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 -2.5699 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 -3.3304 0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6039 1.4153 1.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 0.2076 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 -1.0807 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 1.2656 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5108 -0.2613 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 1.0295 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6229 -1.3214 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 -2.1772 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 -0.5319 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -1.8102 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 2.6515 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 -0.5057 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -0.1052 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 0.8466 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 -0.6702 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 1.2335 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0724 -0.2833 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 2.7656 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 0.6685 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 -2.5997 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 3.1351 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 2.6431 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 3.2732 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 -0.4580 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5393 0.2232 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2396 -1.4867 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 -1.4096 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 -3.2175 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1431 1.9741 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 -0.7221 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0096 3.5567 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4669 3.2263 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8455 2.0973 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 0.9699 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 2.0500 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 12 2 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one
4.2 InChl
InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-6-4-5-7-12(11)19)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3
4.3 InChlKey
FXMUJVDVKKTZCR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=CC=C3O)O
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
