3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
4.3580 -0.5452 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 -1.0975 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4661 1.0697 -0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 -0.7056 0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7363 0.6483 -0.2342 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2986 0.7535 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -0.6985 -0.4083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8523 -1.9081 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -0.5428 -0.6320 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0641 1.8819 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -1.8281 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 -0.8425 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 0.5559 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 1.0299 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 1.9478 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 -1.7139 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 1.7301 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 0.2651 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 0.6641 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2679 -0.7782 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -1.9652 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -2.8482 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -0.5701 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 2.7709 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 2.0853 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 -1.9186 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 -2.6906 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 -1.8070 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -0.8124 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 -0.0620 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 0.1682 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 1.2878 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 1.8749 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 2.0296 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 1.8466 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 2.9021 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -2.6413 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 -1.9633 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 2.5959 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 0.0962 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 18 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 19 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aR,7S,9aS,9bR)-7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
4.2 InChl
InChI=1S/C15H22O3/c1-14(2)11-5-4-9-10(8-18-13(9)17)15(11,3)7-6-12(14)16/h4,10-12,16H,5-8H2,1-3H3/t10-,11-,12-,15+/m0/s1
4.3 InChlKey
BXRHNOVSIVSFJG-JUFZMCDQSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2COC3=O)C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC=C3[C@@H]2COC3=O)(C)C)O
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
