3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-1.3191 1.7256 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -3.0105 -0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 -1.1788 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7780 0.8013 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -0.5337 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 1.7148 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6694 -0.6454 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0887 0.7675 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 0.1262 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 1.1438 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 -1.2365 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2467 -1.5561 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9302 0.4039 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8643 -0.6348 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 -2.2586 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 -1.9639 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 -0.3139 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 2.0306 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6491 1.1178 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9475 3.5007 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8688 2.5654 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1153 2.0678 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 -0.8587 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0597 -1.4042 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0612 1.0586 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 0.7962 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 2.1942 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5806 -2.5905 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 -3.3017 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 1.3886 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 3.9624 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0204 3.7187 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 3.9735 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 -2.6940 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 17 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-methyl-9,10-dihydro-8H-indeno[5,6-h]chromen-4-one
4.2 InChl
InChI=1S/C17H14O3/c1-9-5-14(18)16-15(19)8-12-6-10-3-2-4-11(10)7-13(12)17(16)20-9/h5-8,19H,2-4H2,1H3
4.3 InChlKey
YOTILLVRCXJGFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(O1)C3=CC4=C(CCC4)C=C3C=C2O
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
