3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.4337 2.3952 0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 -0.1196 1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 1.2239 0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 1.1170 -0.4584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0185 -0.0038 0.5258 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5745 1.8443 -0.4718 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3109 -0.6661 0.9802 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6937 1.4154 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 -1.0694 0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2614 0.4305 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9258 -1.5577 -0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3904 -1.9209 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -2.5834 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 2.6047 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 -2.2918 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -0.4840 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1275 0.3090 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 -0.6437 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 1.0991 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4618 0.4564 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 -1.3188 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 0.9480 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 2.2929 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 -1.7595 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7487 0.9852 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -0.0103 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 -0.9332 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -2.7222 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 -1.3170 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 -3.1565 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 -3.3056 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 2.9537 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5474 1.9758 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 3.4835 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 -2.8873 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9923 -1.5918 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 -2.9683 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 -1.1895 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 -0.2105 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 0.3926 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 17 1 0 0 0 0
2 40 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 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 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 16 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 15 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 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
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]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17)/t8-,10+,11+,12+,13+,15-/m1/s1
4.3 InChlKey
CQNNGKUJKJXDCO-IEFGFUDGSA-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(=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
