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
1.2921 -1.0726 2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 1.5837 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 2.8455 0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1454 -0.6942 1.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 1.3000 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7732 -1.1162 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5878 -0.6483 -1.0707 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1682 0.7558 -0.5119 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9016 0.8979 0.8501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2859 -0.5342 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 -2.6254 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -0.3663 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 -0.6103 -2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1993 1.6652 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 0.8987 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 0.9123 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -3.3264 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0616 0.0290 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 1.8988 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 0.1606 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3786 2.0303 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 -4.1811 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 1.1611 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5689 0.9327 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6235 -1.8966 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2666 -1.3236 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 1.5371 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 1.3309 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 -2.9114 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 -2.9742 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -0.9036 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1988 -1.5960 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 -0.3160 -3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6787 0.1060 -2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -3.1519 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -0.7526 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 2.5833 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 2.8141 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -4.6664 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 -4.4081 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 1.6063 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8409 0.0144 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3712 0.7198 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7372 2.0425 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7869 -2.5028 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3085 -1.6710 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1653 -2.4667 1.4663 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
(1S,5S,6R,7R)-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/t11-,16+,17-,20-/m1/s1
4.3 InChlKey
WDPDGHCWVZXPFP-GLRCHQFTSA-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
C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(C2=O)CC=C)OC)C3=CC(=C(C=C3)O)OC
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
