3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-2.0503 2.1736 -0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 2.3479 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 -0.9757 0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 -1.6885 0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9848 -0.5980 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 -1.1602 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 0.7630 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 0.0942 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 -0.9695 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 1.1672 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -2.2681 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 0.0265 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3661 1.7730 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 1.3548 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 -2.4151 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 0.0483 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 1.3727 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 -1.0461 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 -2.4937 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 -1.9314 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0739 -0.9276 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 -0.1235 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6536 0.4958 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 -1.4966 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 -2.7478 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 -3.0251 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 2.8271 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 -2.7056 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 -3.1424 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 -2.5625 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 1.8874 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3590 -2.0064 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 15 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
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-4,5-dimethyl-8-oxo-6,7-dihydro-5H-benzo[f][1]benzofuran-3-carbaldehyde
4.2 InChl
InChI=1S/C15H14O3/c1-8-3-4-12(17)11-5-13-15(9(2)14(8)11)10(6-16)7-18-13/h5-8H,3-4H2,1-2H3/t8-/m0/s1
4.3 InChlKey
CTWSYQBTROEFSB-QMMMGPOBSA-N
4.4 Canonical SMILES
CC1CCC(=O)C2=CC3=C(C(=C12)C)C(=CO3)C=O
4.5 lsomeric SMILES
C[C@H]1CCC(=O)C2=CC3=C(C(=C12)C)C(=CO3)C=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
7. 相关靶点
8. 相关疾病
