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
2.0149 0.9534 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7283 -0.5240 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 2.6036 -1.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 -0.6229 -2.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 -1.3913 -0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2989 -1.3153 0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8780 -0.0190 -1.0810 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0599 -2.7236 1.0758 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6906 -2.0847 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 -0.6118 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -0.1138 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 -0.6671 -1.0971 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9606 -1.7463 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 -3.4610 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -3.1493 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 -0.4602 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8494 -3.6101 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 0.4370 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 0.2600 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3234 0.4516 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 2.2380 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 3.1627 0.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5584 0.9445 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 3.8852 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 -0.1950 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 4.1630 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 0.6769 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 2.9195 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1883 -2.0287 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 -0.7129 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 0.2707 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6639 -2.5904 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 0.3880 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 -1.1519 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 0.8640 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 -0.7823 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -1.1114 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 -2.2730 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0479 -4.2843 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 -3.7197 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 0.0885 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 -1.4407 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 -3.7496 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 -3.1992 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 -4.6048 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5338 0.8889 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 1.2318 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 0.0375 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.2325 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 1.1749 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -0.4869 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 2.5694 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2638 1.5330 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8302 4.5472 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2735 4.5192 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 4.7974 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 4.8132 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 3.6446 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7198 1.0299 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 2.3675 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 3.4722 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1488 2.2067 2.3284 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 19 1 0 0 0 0
2 25 1 0 0 0 0
3 21 2 0 0 0 0
4 25 2 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 29 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 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
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 27 2 0 0 0 0
23 53 1 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 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
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C24H34O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,13,15-17,19-21,23H,5,7,11-12,14H2,1-4H3/t15-,16-,17-,19-,20-,21-,23-/m0/s1
4.3 InChlKey
SPIVMHAGTHFLMO-OCAGQIGWSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC=CC(=O)O3)C
4.5 lsomeric SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3CC=CC(=O)O3)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
