3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
3.0836 0.5523 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2847 -1.0662 -1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 0.1524 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 0.3677 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8093 -0.6791 0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1901 -1.2043 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4010 1.8039 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 1.1040 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 0.0078 -1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -1.6380 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 2.0096 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 -1.5004 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -1.0178 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 1.3720 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 0.1443 0.2924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5084 -2.5703 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 1.9166 1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -0.1441 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1318 0.3898 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 0.0028 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 -0.1942 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 -2.0655 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8870 -1.4383 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7297 2.1326 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 2.4668 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3235 0.7369 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 1.2069 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 2.1024 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0120 -0.3499 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9583 0.9694 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -0.7045 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 3.0901 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 1.6654 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 -0.8186 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 -2.4674 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 -0.7534 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 -1.8647 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 -0.2336 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 -2.6738 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 -3.2538 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 1.4913 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 2.8097 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0960 1.4424 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 0.2682 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 -0.1706 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 6 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 7 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 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 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5S,9S)-10,10-dimethyl-2,6-dimethylidene-5-bicyclo[7.2.0]undecanyl] acetate
4.2 InChl
InChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h14-16H,1-2,6-10H2,3-5H3/t14-,15-,16-/m0/s1
4.3 InChlKey
MWERDWMFVGCBLL-JYJNAYRXSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CCC(=C)[C@@H]2CC([C@H]2CCC1=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
