3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.4473 1.3892 0.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 -1.1850 -2.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 1.4909 2.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1636 -1.1629 -0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 0.0865 0.5789 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7728 -0.1687 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5053 0.9690 -0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8257 -1.2903 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 -1.2615 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 -2.5481 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 1.1665 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1354 -2.2575 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 0.8678 1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 2.2240 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3186 0.2120 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 2.2775 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 -0.8721 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 -1.7079 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 0.1205 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 0.7833 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 3.4041 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 -0.5782 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 0.8743 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 -0.5053 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 0.1699 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1932 -2.4981 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 -0.5588 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 -1.0857 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4642 -1.7576 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -3.0185 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 -3.2968 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1433 1.5219 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9223 1.0140 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -3.1931 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6745 -1.8996 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 1.8344 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 1.0682 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8840 0.3126 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 0.7715 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 -0.7725 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 3.1855 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5130 -0.0207 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5584 -0.6202 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6479 -1.6927 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1692 -0.8954 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2172 -2.5627 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 -2.0025 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 3.8093 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 4.2161 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 3.1170 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9302 0.2245 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -2.9828 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 -3.0610 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -2.5362 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 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 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 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 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 19 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
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 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione
4.2 InChl
InChI=1S/C22H28O4/c1-13-7-8-17-20(2,3)9-6-10-21(17,4)22(13)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h7,11,17H,6,8-10,12H2,1-5H3/t17-,21-,22-/m1/s1
4.3 InChlKey
QPRNTNCJNLAVDW-ZPMCFJSWSA-N
4.4 Canonical SMILES
CC1=CC[C@H]2[C@]([C@@]13CC4=C(O3)C(=O)C=C(C4=O)OC)(CCCC2(C)C)C
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
