3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.9244 0.7699 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 1.3542 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 2.7385 -0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 -0.2678 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3492 -1.6486 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0954 -0.7857 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 0.4542 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7708 0.1356 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 -0.2639 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0332 -1.8735 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 -0.9875 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 0.0459 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 1.6047 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 -0.0858 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 -0.9129 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 0.6144 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6380 -1.0398 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 0.4876 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3902 -0.3395 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0367 -2.4792 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1651 0.1823 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5955 -0.5654 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1935 1.1375 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5919 -0.9830 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 -0.5065 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1901 0.7310 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 -2.8766 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7082 -1.9944 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 -1.4636 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 1.2619 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 -1.6828 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3392 1.0325 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4716 -0.4381 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethyl-6-phenylpyrano[2,3-c]pyran-8-one
4.2 InChl
InChI=1S/C16H14O3/c1-16(2)9-8-12-10-13(11-6-4-3-5-7-11)18-15(17)14(12)19-16/h3-10H,1-2H3
4.3 InChlKey
LFEBRDXQPYEGIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C(=O)OC(=C2)C3=CC=CC=C3)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
