3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
1.1772 0.9666 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5074 -1.4486 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5378 -0.3749 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 -1.3395 -0.6808 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0560 -0.1134 -0.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2354 -1.0245 0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2096 -0.7078 -2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 0.5674 0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5300 0.9858 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 1.2535 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 -1.6521 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -1.6429 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2528 0.4853 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 -0.9270 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 2.1727 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5152 0.8955 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 -0.3403 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 2.2441 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 -2.3019 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 -0.2309 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 -0.2032 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -1.2304 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2420 1.3830 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1256 2.2602 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -2.7347 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7785 -1.2212 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -2.7267 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 -1.4823 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3130 0.7118 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 2.9367 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0700 2.4019 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 2.2893 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3370 3.0163 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 2.4899 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 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 20 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
4.2 InChl
InChI=1S/C15H16O3/c1-7-10-5-15(17)8(2)9-4-11(9)14(15,3)6-12(10)18-13(7)16/h6,9,11,17H,2,4-5H2,1,3H3
4.3 InChlKey
MNZAZBZFTZVHPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2CC3(C(=C)C4CC4C3(C=C2OC1=O)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
