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
-1.8510 -1.7334 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1783 2.7523 1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 -1.4240 -0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3006 0.3235 -1.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1618 -1.1463 -0.8889 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5253 -0.5233 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 0.3691 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9286 1.4091 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 -1.6178 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.8595 0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3812 1.6045 0.8151 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5010 1.9349 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 0.4880 0.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3745 -1.5174 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 -2.3439 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9910 -0.9744 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 2.0429 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 1.2156 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 0.5871 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 -1.8026 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1229 -0.3867 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 -0.7839 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5283 0.0991 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -0.6523 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2618 1.4561 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 3.0251 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.5818 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 0.9230 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -1.9233 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 -3.0898 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 -2.8727 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 -1.6395 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8278 1.7643 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 2.8697 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 0.7516 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 1.1875 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 2.2666 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5732 3.4851 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 16 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 6 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 17 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 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
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2Z,4R,6S,9R,10R,11R)-9-hydroxy-3,11-dimethyl-7-methylidene-13-oxatricyclo[8.3.0.04,6]tridec-2-en-12-one
4.2 InChl
InChI=1S/C15H20O3/c1-7-4-12(16)14-9(3)15(17)18-13(14)5-8(2)11-6-10(7)11/h5,9-14,16H,1,4,6H2,2-3H3/b8-5-/t9-,10-,11+,12-,13-,14-/m1/s1
4.3 InChlKey
HXALQVCJTOMNGA-PDGSHMEOSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2[C@@H](CC(=C)[C@H]3C[C@H]3/C(=C\[C@H]2OC1=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
