3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
1.7189 -1.4835 0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 -3.6434 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1837 2.6933 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 0.1577 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1962 0.0220 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 1.4465 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 -0.9939 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 1.1739 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 -1.2615 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 2.5844 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 2.4435 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 -2.2639 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 -2.3949 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 1.1590 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6438 1.5948 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 -0.8505 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 0.3528 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 1.1981 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 1.1073 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1669 1.1854 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 1.0946 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 -2.1728 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8486 1.1337 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 -4.2828 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 3.5822 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 3.3418 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -3.1559 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 -1.7487 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 0.4542 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 1.2374 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 1.0756 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7220 1.2148 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 1.0537 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9345 1.1233 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 -1.7666 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6597 -2.0456 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 -3.2340 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 -5.2556 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 -4.4416 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -3.6893 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
10 11 2 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 33 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 34 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dimethoxy-7-phenylphenalen-1-one
4.2 InChl
InChI=1S/C21H16O3/c1-23-18-12-14-8-11-17(22)16-10-9-15(13-6-4-3-5-7-13)20(19(14)16)21(18)24-2/h3-12H,1-2H3
4.3 InChlKey
FGRJGFQRMLTINV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=CC3=C2C(=C1)C=CC3=O)C4=CC=CC=C4)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
