3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.6819 -2.6045 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 -1.4046 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 -0.8912 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 -1.6613 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3362 -1.2152 0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8589 -0.7481 -0.1921 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1089 0.7501 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9003 -1.4642 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -1.8769 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 1.6673 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 -0.1128 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 0.7629 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 1.6302 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 -0.5763 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 1.0670 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 1.8546 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 1.7424 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 3.0805 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -0.7970 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 -1.0037 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 1.0576 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 -2.2665 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 -1.5335 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -1.0240 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2563 -2.6924 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5959 -2.2066 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 2.7046 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 1.4362 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 0.0150 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 -0.1038 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4556 2.4266 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 0.7163 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 1.3182 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 2.7257 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5210 1.5947 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 3.9686 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0929 3.2566 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 2.9908 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
4.2 InChl
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1
4.3 InChlKey
KTEXNACQROZXEV-PVLRGYAZSA-N
4.4 Canonical SMILES
CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C
4.5 lsomeric SMILES
C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=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
