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
-0.2028 -0.0510 -0.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 -2.8560 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1439 2.5408 1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -2.4254 -1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8507 -1.6527 -0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 0.6737 0.5216 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7234 -0.1331 -0.5496 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5156 1.1515 -0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9741 -0.9348 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 2.0065 -1.4519 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5859 -0.2765 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 0.7358 -1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 1.2564 -2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 -1.7895 1.2150 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8222 -0.9836 2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 1.9243 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 1.9250 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 -1.8934 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 -0.0492 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 2.4477 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 1.1807 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 0.0708 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5079 -0.7921 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 1.4524 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 -0.5227 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 0.5819 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 -2.0230 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6728 -1.5645 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 -0.9134 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 2.9259 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 -1.0337 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1292 0.2813 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 0.1579 -2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 1.5778 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 1.9182 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 0.4115 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 -2.2596 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 -0.2653 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4865 -1.6616 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5216 2.9842 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 1.8569 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 1.6753 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 2.5540 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 2.5629 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -2.4744 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 -1.3525 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 -2.6058 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0633 -0.6710 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 0.6257 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0280 0.5488 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 1.5912 -2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 3.0575 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1419 3.0609 -3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -2.4966 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 0.7572 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 -1.8458 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -2.8154 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0741 2.5600 2.2621 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 24 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 28 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 24 2 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 26 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
27 56 1 0 0 0 0
27 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'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one
4.2 InChl
InChI=1S/C23H30O5/c1-12-5-6-17-21(2,3)18(25)7-8-22(17,4)23(12)10-14-16(24)9-13-15(19(14)28-23)11-27-20(13)26/h9,12,17-18,24-25H,5-8,10-11H2,1-4H3/t12-,17+,18-,22+,23-/m1/s1
4.3 InChlKey
HKNSYAPUOMHZDE-RCJATNNHSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)COC5=O)O)C)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)COC5=O)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
