3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-0.5993 2.6668 -1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 -2.2737 -1.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 1.9357 -0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3259 1.2601 -1.2683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2275 1.7875 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 0.8616 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 2.4260 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 0.5358 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 -0.2304 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 -0.7196 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7084 -1.4873 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5144 -0.1664 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 -1.7167 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -1.7029 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 1.0446 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8361 -1.3017 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 -2.9195 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 0.6294 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 1.7565 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5197 2.6700 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7325 1.7567 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2810 0.4870 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 1.6230 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 2.8415 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 3.2291 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 0.6575 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 0.4369 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5840 -0.8300 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 -0.9688 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 -2.6831 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 1.6321 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4376 0.7312 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 1.6998 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9226 -1.4329 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 -1.0780 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -2.2755 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 -2.9552 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 -2.9330 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -3.8328 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 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 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 14 2 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 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
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6Z)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
4.2 InChl
InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/b11-6-
4.3 InChlKey
DWGVRYKQVZGSIB-WDZFZDKYSA-N
4.4 Canonical SMILES
CC1=CCCC2(C(O2)CC(=C(C)C)C(=O)C1)C
4.5 lsomeric SMILES
C/C/1=C/CCC2(C(O2)CC(=C(C)C)C(=O)C1)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
