3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-1.9932 -1.2160 2.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 2.4789 0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6480 0.2948 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 -0.9250 -1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -2.2664 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 1.0119 0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9356 1.0458 0.0258 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0170 -0.5131 -0.1139 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5659 1.6991 -0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4710 -0.5268 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 -1.1191 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 1.4756 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 1.7290 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 -0.9839 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 1.4061 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 -1.0183 -1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 1.8470 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 0.8716 0.7691 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4455 1.2755 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4486 -0.1584 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 -0.6656 0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5299 -2.4117 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4569 1.3209 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6524 -0.9266 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 0.1749 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 -1.3923 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2842 -0.9734 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 -1.5345 -2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0691 1.2575 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 2.7350 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -0.7015 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 -0.8696 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -0.9602 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8136 -2.2084 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1378 1.2873 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 2.5706 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 2.8196 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1910 1.4986 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 1.2614 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 2.4665 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 0.8222 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 -2.1147 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 -0.7057 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 -0.6837 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 0.9418 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 2.6299 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 2.1627 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0755 1.2296 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6299 1.8973 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2815 1.4494 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3959 -0.5266 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 -2.6592 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 -3.1081 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 -2.5927 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 -1.9387 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 -2.1489 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3295 -1.4846 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8171 -1.6006 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3172 -0.7954 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -0.7494 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -2.0381 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 -2.2695 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 56 1 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
19 20 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
21 24 1 0 0 0 0
21 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 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
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,5R)-5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate
4.2 InChl
InChI=1S/C23H34O5/c1-14-8-7-9-16-15(2)21(3,10-11-22(14,16)4)12-17-19(24)18(27-5)13-23(17,26)20(25)28-6/h8,13,15-17,26H,7,9-12H2,1-6H3/t15-,16+,17+,21-,22-,23+/m1/s1
4.3 InChlKey
WUNVRPHYYMJCKE-XVNQQBLRSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2CCC=C([C@]2(CC[C@]1(C)C[C@H]3C(=O)C(=C[C@]3(C(=O)OC)O)OC)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
