3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.5636 -2.2863 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 -0.5257 1.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 0.5815 -0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 -0.2240 -0.7057 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8107 -1.2376 0.2747 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2970 -1.4023 0.4784 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2689 0.9375 -0.9149 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1328 0.3291 -0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2681 -0.4982 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6364 0.3444 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 1.8862 0.3143 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0671 1.2423 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 2.3883 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 -2.0663 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 -0.7633 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2429 3.0871 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 -1.6402 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 -0.1527 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -0.7229 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 -1.5154 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 1.5276 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 0.9646 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 0.1734 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 -1.0859 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -0.2856 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 1.1339 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 1.3411 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 1.6824 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 0.6709 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 2.9970 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 3.0423 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9725 -1.3211 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6994 -2.6193 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 -2.7747 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -1.4105 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 3.6421 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 2.7748 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 3.7769 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -1.0416 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4013 -2.2945 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1538 -2.2906 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 -0.1367 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 18 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
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1aR,3aS,4R,7R,7aS,7bS)-1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl]propanoic acid
4.2 InChl
InChI=1S/C15H24O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8-13H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+,11+,12+,13+,15-/m1/s1
4.3 InChlKey
FRUVDMZCZGVCDC-KRIXLRNNSA-N
4.4 Canonical SMILES
CC1CCC(C2C1CCC3(C2O3)C)C(C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC[C@@]3([C@H]2O3)C)[C@@H](C)C(=O)O
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
