3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-1.6344 -3.2443 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0885 1.7796 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1509 0.7472 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 0.9118 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6806 -0.6299 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1959 -0.4478 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0047 2.9529 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3912 2.2902 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 1.3010 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 0.3113 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 0.7024 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 -1.4353 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 -1.0471 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 0.1678 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 0.1278 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 2.2420 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5735 -2.8466 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 -3.8830 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 0.9834 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1972 0.7243 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 -0.8287 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 -1.4138 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 2.6172 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 3.6837 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 3.4756 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 2.8492 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 2.9573 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 1.4707 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 2.3603 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8957 -1.8026 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 0.5440 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 -0.9265 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 0.4822 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 -0.9675 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 0.4394 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2122 0.4768 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 2.7120 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7499 2.7394 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 2.4493 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -3.4682 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -4.2230 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2302 -4.7329 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 12 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
4.2 InChl
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
4.3 InChlKey
IKTHMQYJOWTSJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)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
