3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-1.2881 -0.4385 0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 -3.1956 -1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 0.3877 -0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1497 -1.7374 -0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3175 -0.3018 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -1.7650 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 0.4107 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 -1.8714 -0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6373 1.8304 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 -2.8035 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 -1.5180 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3354 0.9171 2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 1.2737 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 2.0001 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 -1.5177 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8807 2.3147 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6568 -0.4297 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1472 2.5998 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9990 1.3637 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 0.8152 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 2.4818 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -0.8162 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -0.0370 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2289 -0.1003 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8886 -2.3811 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -2.1467 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 -0.6064 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 -1.1908 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 2.3007 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 2.4530 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -2.7383 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 -3.8148 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 -2.6531 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -2.2497 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 -0.5418 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 0.4178 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 1.9991 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 0.7131 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5056 1.1982 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 2.3382 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 0.9653 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2217 1.9178 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 -1.4099 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 -2.4958 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -3.3615 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 3.0718 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 3.3537 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7534 1.6531 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 0.6121 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4051 1.5269 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 1.9646 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 2.0712 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 3.5431 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -1.1445 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0379 0.0151 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1298 -1.6357 1.4198 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 8 1 0 0 0 0
2 45 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 3 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 3 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
4.2 InChl
InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3
4.3 InChlKey
SSBZLMMXFQMHDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CCCC(=CCC2(CCC(O2)(C(CC1)O)C)C(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
