3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-0.9581 1.2446 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 0.9304 -0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 2.7819 1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 -0.8338 -0.6599 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4186 -1.5185 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 0.5072 -0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7322 -0.1011 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 -0.9781 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1113 -2.5559 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 -2.0661 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 0.1736 -0.4942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2541 1.7730 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5474 -0.2412 -0.4864 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1738 1.9654 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5911 2.8712 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 -1.2039 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 -0.7649 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 -1.9837 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 -1.1504 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 0.6153 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 0.1563 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 0.1044 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5673 -1.9606 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 -0.9671 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 -3.4435 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 -2.1688 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0297 -2.8749 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -2.9745 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4067 -2.3165 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 -1.3486 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 0.5714 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 2.8559 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 3.8196 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -2.1555 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 -1.4241 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -0.7400 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 -0.0621 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 0.6603 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 -2.2279 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 -2.7587 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5S,7S)-5-[(2R)-2-hydroxybut-3-en-2-yl]-8,8-dimethyl-2-methylidene-4-oxabicyclo[5.2.0]nonan-3-one
4.2 InChl
InChI=1S/C15H22O3/c1-6-15(5,17)12-7-11-10(8-14(11,3)4)9(2)13(16)18-12/h6,10-12,17H,1-2,7-8H2,3-5H3/t10-,11+,12+,15-/m1/s1
4.3 InChlKey
OFXNUSAWJJJGOF-OXJKWZBOSA-N
4.4 Canonical SMILES
CC1(C[C@H]2[C@@H]1C[C@H](OC(=O)C2=C)[C@@](C)(C=C)O)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
