3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-1.5964 0.9069 -1.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 0.5841 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 0.3549 -0.5112 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8769 -0.7726 0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4186 -0.8705 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1647 1.5402 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 1.5814 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 0.8224 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 -1.9687 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 -2.2571 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 1.1538 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 -2.7648 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 -1.5011 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 1.0426 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 -0.1673 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 2.3157 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2112 -0.0238 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -0.3856 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -1.0436 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 -1.5973 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 2.3152 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 2.0149 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 2.6104 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 1.4254 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 1.5071 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 1.8139 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 0.7601 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 0.0861 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 -3.3330 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -2.0526 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -2.5774 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 -3.6302 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -2.1047 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 -1.4123 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3589 -0.2145 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9603 3.0500 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 2.7445 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4369 2.1599 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
4.2 InChl
InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7-/t12-,13-/m1/s1
4.3 InChlKey
KXSUIPOSVGSLQP-CUOXCHRPSA-N
4.4 Canonical SMILES
C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1=O)(C)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
