3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
2.2976 -2.1792 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 -1.1466 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2793 0.0123 -0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6105 1.4040 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1649 1.1012 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9131 -0.2568 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 -0.9733 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 -0.7674 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4007 0.1436 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 2.0076 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 1.5216 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 -0.1356 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7910 -0.3478 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -2.2307 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 2.4999 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 -0.6527 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 -0.1750 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 1.9493 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 2.0069 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 3.0708 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 -1.1303 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 0.6080 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 -0.0120 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 0.3778 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -1.2189 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 -2.5501 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 -2.5469 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0112 -2.8027 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 2.5265 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 3.5168 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0959 2.2660 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 -1.4149 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6767 0.2341 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 -0.4552 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
4.3 InChlKey
SJNCSXMTBXDZQA-SECBINFHSA-N
4.4 Canonical SMILES
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
4.5 lsomeric SMILES
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
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 |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
| 龙葵 |
Solanum Nigrum Linn. |
- |
7. 相关靶点
8. 相关疾病
