3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-0.5607 -1.1560 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 2.4390 -0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 2.6901 -0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 -1.0968 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -1.5025 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 0.3941 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 -0.5621 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 -1.3791 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 -1.9247 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 0.7141 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 1.2712 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 1.5216 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7082 0.8586 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 -0.4305 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9483 -1.2603 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9115 1.7213 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 -1.9675 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 2.4478 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6242 -2.7783 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 -1.5474 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 -2.5161 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 0.7294 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 0.5759 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 -2.4444 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2808 -0.8240 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 -1.1020 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 -1.6581 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 -1.7577 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 -2.9971 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 -0.6404 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 -1.9967 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 2.4450 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7490 1.1150 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 -2.6388 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 -1.2382 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 3.0595 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5530 3.1129 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5958 1.7475 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4658 -2.1343 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 -3.5488 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8676 -3.2729 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-7,7-dimethyl-2-propyl-6,8-dihydrochromene-4,5-dione
4.2 InChl
InChI=1S/C16H22O3/c1-5-7-12-10(6-2)15(18)14-11(17)8-16(3,4)9-13(14)19-12/h5-9H2,1-4H3
4.3 InChlKey
CBKHXRZAUJRXER-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C(C(=O)C2=C(O1)CC(CC2=O)(C)C)CC
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
