3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.4999 -0.1744 0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -2.6164 -0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 2.0868 -1.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 -2.7699 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 0.7942 -0.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4169 0.0767 0.4932 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0706 1.1064 0.1698 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7385 -0.5730 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 1.9756 1.4589 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2587 -0.1704 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 0.9603 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 1.3238 2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3986 -1.4525 -1.3094 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5565 -0.7228 -2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 1.7790 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0554 2.1277 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3664 -1.4936 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 0.4455 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 2.2643 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.8959 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7960 -0.1930 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4225 1.0246 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -1.1949 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -1.0773 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3558 0.0273 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -2.3290 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -2.1208 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 -0.7873 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 2.9506 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 -1.0206 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7133 0.3308 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2478 0.4382 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 1.8740 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 2.0023 3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 0.4172 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -1.8095 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 0.0750 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 -1.4219 -3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1758 2.8187 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 1.7586 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 2.7934 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3158 2.6893 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 1.9804 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 -2.1655 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 -0.9158 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 -2.1159 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 1.1310 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5993 1.0394 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -0.0724 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 1.3454 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 2.8016 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 2.8960 3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 -3.1677 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 0.1154 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 -2.8285 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 2.6734 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2981 -2.1127 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 -3.1152 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9453 -1.9487 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 53 1 0 0 0 0
3 22 1 0 0 0 0
3 56 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,6',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
4.2 InChl
InChI=1S/C23H32O4/c1-13-10-17(25)15-11-23(27-20(15)16(13)12-24)14(2)6-7-18-21(3,4)19(26)8-9-22(18,23)5/h10,12,14,18-19,25-26H,6-9,11H2,1-5H3/t14-,18+,19-,22+,23-/m1/s1
4.3 InChlKey
UOIBNKXNAPXQNY-JEWZMFNGSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C=O)C)O)C)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)C=O)C)O)(CC[C@H](C2(C)C)O)C
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
