3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.0586 -2.3459 0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 3.1695 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 -1.3517 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -0.1406 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3831 1.2480 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 0.9355 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6790 -0.4227 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 -1.1359 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5913 -0.9392 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -0.4427 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 -0.2370 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 1.8362 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 -0.0342 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 1.3443 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 -0.5350 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 -2.4031 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 2.3036 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7517 -0.8491 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 1.7557 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 1.9000 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 -1.4371 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -0.4265 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 0.2912 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 -1.2286 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8604 0.5063 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5520 -0.0728 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6579 0.1859 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 -1.4022 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 -2.7258 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -2.9738 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6083 -2.7193 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 3.3262 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3459 2.0318 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9934 2.3431 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 -1.5983 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 0.0413 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0594 3.3310 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9574 -2.1633 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 18 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3
4.3 InChlKey
IWRJCMQFEMXOML-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCO
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 |
| 金粉蕨 |
Siliculose Onychium |
Onychium siliculosum |
| 金毛狗 |
Scythian Lamb |
Cibotium barometz [Syn. Polypodium barometz ] |
7. 相关靶点
8. 相关疾病
