3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
1.2884 -1.0764 2.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4756 1.5746 -0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 2.8400 0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -0.6895 1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 1.3069 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 -1.1204 -0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5862 -0.6502 -1.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1688 0.7546 -0.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9020 0.8951 0.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2835 -0.5378 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -2.6299 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -0.3727 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 -0.6124 -2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2011 1.6600 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3385 0.9001 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 0.9054 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 -3.3286 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 0.0309 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 1.9015 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 0.1641 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 2.0347 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -4.1822 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 1.1662 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5916 0.9569 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6280 -1.8910 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 -1.3241 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5312 1.5353 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 1.3289 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 -2.9173 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4347 -2.9794 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 -0.9109 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 0.1025 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 -1.5986 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 -0.3164 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 -3.1531 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 -0.7515 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 2.5855 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 2.8197 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8404 -4.6658 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 -4.4100 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4421 1.6412 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8642 0.0324 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 0.7566 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7347 2.0501 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 -2.4984 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 -1.6639 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 -2.4603 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
4.2 InChl
InChI=1S/C20H22O5/c1-5-8-20-10-15(25-4)18(22)17(19(20)23)16(11(20)2)12-6-7-13(21)14(9-12)24-3/h5-7,9-11,16-17,21H,1,8H2,2-4H3
4.3 InChlKey
WDPDGHCWVZXPFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2C(=O)C(=CC1(C2=O)CC=C)OC)C3=CC(=C(C=C3)O)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
