3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-2.7147 -0.9290 0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 1.3408 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 1.5860 -0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4039 1.6399 -0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2862 2.1273 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 0.4265 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 -0.6785 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7853 0.3539 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 2.6001 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4185 -0.9307 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 -1.5601 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 -1.8276 0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2638 0.3465 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -0.1137 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 -1.5978 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7964 -2.7835 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 2.3966 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 3.1958 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 1.5350 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 0.0080 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2166 0.7645 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 3.4117 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 3.0730 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 2.1396 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -2.2872 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 -2.1527 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 -2.3791 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 0.5412 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 0.4582 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 -0.9223 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 -2.4371 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 -2.0141 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 -1.0480 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -3.5300 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 -3.3082 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -2.2450 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
5 18 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
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,4S,9S)-2,6,6,9-tetramethyl-10-oxatricyclo[6.3.0.02,4]undec-1(8)-en-11-one
4.2 InChl
InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3/t8-,9-,14+/m0/s1
4.3 InChlKey
JYVVXGYNFYHSER-UINNMSKDSA-N
4.4 Canonical SMILES
C[C@H]1C2=C(C(=O)O1)[C@@]3(C[C@@H]3CC(C2)(C)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
