3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.4217 -0.6825 1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 -1.7838 -0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 -1.4273 0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 -0.0474 0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9879 1.3070 -0.2240 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4774 1.4646 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 -0.6095 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 1.8446 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 -0.2036 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 -0.3667 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 2.0190 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3714 1.6634 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 -1.1045 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 0.2486 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 0.1238 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 0.7876 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 -0.6447 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 -2.5887 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0707 1.8223 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 2.0390 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 -0.2627 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 -1.6980 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 2.9390 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 1.4646 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 1.6521 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 1.8741 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 3.1016 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 2.7121 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 -0.1928 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 1.3360 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4401 0.0206 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 1.2145 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0843 -0.2306 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8507 -0.2780 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -1.6393 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3376 1.1051 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 -1.9809 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -3.0231 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 -2.8419 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -3.0846 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 35 1 0 0 0 0
2 10 1 0 0 0 0
2 37 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 36 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
4. 国际命名与标识
4.1 IUPAC Name
(4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one
4.2 InChl
InChI=1S/C15H22O3/c1-10-11-9-15(18,13(2,3)17)8-7-14(11,4)6-5-12(10)16/h5-6,17-18H,7-9H2,1-4H3/t14-,15+/m1/s1
4.3 InChlKey
GTXZXLMTNCLDCE-CABCVRRESA-N
4.4 Canonical SMILES
CC1=C2CC(CCC2(C=CC1=O)C)(C(C)(C)O)O
4.5 lsomeric SMILES
CC1=C2C[C@@](CC[C@]2(C=CC1=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红海椒 |
Sweet Pepper Equivalent plant: Capsicum frutescens |
Capsicum annuum |
7. 相关靶点
8. 相关疾病
