3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
2.0754 -2.1485 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 -1.1929 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 0.0558 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 1.4410 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9311 1.1243 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 -0.2327 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 -0.9409 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 -0.7523 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 -0.2620 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 -0.0193 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 0.1481 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1257 2.0204 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4207 1.5253 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -0.3537 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 -2.2149 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 2.4931 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 -0.6907 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 1.9422 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 2.1056 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5729 0.4720 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 -0.2599 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 -1.2544 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 0.1557 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 0.7267 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -1.0078 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 3.0830 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6527 0.3762 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 -1.2096 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8267 -2.5448 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 -2.7925 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 -2.5158 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 2.5317 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 3.5098 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 2.2401 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 -1.4466 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 0.1910 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9457 -1.9963 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 17 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 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 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
14 17 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
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
4.2 InChl
InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3
4.3 InChlKey
YKQBHPHKXJKKAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 金毛狗 |
Scythian Lamb |
Cibotium barometz [Syn. Polypodium barometz ] |
7. 相关靶点
8. 相关疾病
