3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
3.0206 0.5026 0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6502 1.3490 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 -1.0743 -1.2495 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 -0.0719 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7074 -0.2794 0.4079 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7317 0.7016 -0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1258 1.4098 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7829 -0.9046 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 2.1522 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 2.4120 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 -0.5695 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7460 -0.1943 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 -0.5350 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 1.8402 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 0.9152 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1620 -1.4136 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -0.4229 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5662 -0.9785 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 -2.8930 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1509 -0.5138 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 -1.9297 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1220 0.4979 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.2993 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 0.5390 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 -0.7036 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5557 -1.9680 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 2.8214 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 2.4082 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 2.3785 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 3.4353 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -1.6259 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 -0.0090 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 -0.4774 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 0.7060 2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 -0.1946 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 -1.0661 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 2.8971 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 -0.6536 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1530 -1.8116 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6043 -0.2039 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 -3.3974 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9258 -3.1514 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0167 -3.3222 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9889 -0.2860 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 -2.0128 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 -2.6560 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 -2.2166 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7239 1.5151 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0859 0.4681 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2982 0.3007 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 17 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 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H28O3/c1-11(2)15-10-19(6)13(5)17(22-18(21)12(3)4)8-7-14(19)9-16(15)20/h9,12-13,17H,7-8,10H2,1-6H3/t13-,17-,19-/m1/s1
4.3 InChlKey
VZOXRQGMYHJLGM-OMWUSAIZSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)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
