3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-4.3107 2.7142 -0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 1.4069 -0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3138 -0.8882 -0.9346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1549 -0.1591 0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2049 -0.4521 -0.5381 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5218 0.4118 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 -0.9005 0.2109 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9143 1.3705 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 1.9130 -0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4375 -1.9723 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 2.1908 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6104 -0.6528 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 -2.7169 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0703 -2.3955 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 0.2598 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 -0.0133 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 -0.5722 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 -3.3831 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -0.7027 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 0.2996 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4151 1.7029 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7971 0.1502 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3314 2.3891 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -0.1402 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -0.5234 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 1.6342 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 1.6991 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 2.2477 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 -2.1715 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 -2.3963 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7025 2.0223 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 3.2577 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8895 -1.7096 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 -0.0906 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 -0.5326 2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 -2.4337 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 -3.7929 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 0.9562 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 0.4641 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 -0.7458 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7465 -1.0899 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2523 0.2516 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 0.4801 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -1.2064 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 0.4357 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0282 3.6437 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 -3.2206 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 -4.4216 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 -1.6826 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 2.1252 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8029 1.7998 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 2.7389 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 3.2400 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 46 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
15 38 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
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-3-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
4.2 InChl
InChI=1S/C20H30O3/c1-13-5-8-16-19(2,3)17(21)9-11-20(16,4)15(13)7-6-14-10-12-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16-,17-,20+/m0/s1
4.3 InChlKey
PSOWZAZLORUVEU-LAABLSLUSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2C/C=C/3\CCOC3=O)(C)C)O
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
