3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-3.6549 0.1908 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -2.2179 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4022 1.4808 1.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 -2.4314 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0097 1.4604 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 -4.0506 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3013 2.2347 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 1.5092 0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0733 1.3761 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 -0.0082 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0931 -0.8133 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -0.6201 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -0.2775 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 1.9366 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 1.1272 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7973 2.2763 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 -1.9488 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -1.0699 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 1.6942 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 -2.8332 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 0.8918 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 -0.4884 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 0.5811 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 3.1899 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 2.4263 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 3.0175 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6799 1.7669 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7853 3.2882 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9330 2.3365 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -2.4228 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 2.7735 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 1.4119 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -1.1551 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 -2.7927 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0281 1.2027 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2039 -0.0945 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1130 0.0428 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 16 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
21 22 1 0 0 0 0
22 33 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,11-dihydroxy-5-methoxy-11-methyl-12,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13-hexaen-15-one
4.2 InChl
InChI=1S/C17H14O6/c1-17(20)7-9-3-8-4-10(21-2)5-11(18)14(8)16-15(9)12(23-17)6-13(19)22-16/h3-6,18,20H,7H2,1-2H3
4.3 InChlKey
OGUHVFHECGLHRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=CC3=CC(=CC(=C3C4=C2C(=CC(=O)O4)O1)O)OC)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
