3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.3621 -0.1229 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -2.5492 -1.3185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 2.7875 -1.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 -2.6844 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 -2.7900 1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7157 0.8483 -0.4170 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5652 -0.1094 0.5138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3244 1.1591 0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8479 -0.7702 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 1.7845 1.7369 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4669 0.1146 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 0.5376 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5098 0.9013 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 -1.4079 -1.4953 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7328 -0.4486 -2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 2.0642 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 2.1958 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 0.1996 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 -1.8940 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 2.0455 2.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8721 1.2632 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 0.0404 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 1.5848 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6481 -0.8744 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9009 -0.5811 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1606 0.6455 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 -2.2109 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 -1.7287 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9084 -0.9689 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 2.7583 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 -0.7138 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 0.7871 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 -0.1496 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4446 1.4285 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 1.4146 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9886 -0.0238 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 -1.7646 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3924 0.3615 -2.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -0.9800 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 3.0592 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 2.1919 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 2.6884 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2665 2.0907 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 2.9081 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9364 -0.3514 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8738 0.9405 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2752 0.7289 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8384 -1.4891 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -2.5665 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 -2.5033 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 1.1192 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 2.5060 3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 2.7332 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4928 -2.9522 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 0.8629 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1543 -2.1707 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -1.4871 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 2.8263 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 23 1 0 0 0 0
3 58 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 27 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 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-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,6-dihydrofuro[3,4-g][1]benzofuran]-8'-one
4.2 InChl
InChI=1S/C23H30O5/c1-12-5-6-16-21(2,3)17(25)7-8-22(16,4)23(12)10-14-15(24)9-13-11-27-20(26)18(13)19(14)28-23/h9,12,16-17,24-25H,5-8,10-11H2,1-4H3/t12-,16+,17-,22+,23-/m1/s1
4.3 InChlKey
GSGCEZDYQORYOG-NIVYWPPISA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5COC(=O)C5=C4O3)O)C)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5COC(=O)C5=C4O3)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
