3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.1210 0.2263 -0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -2.2135 1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9485 -1.3557 -0.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5385 -0.9568 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9404 2.7068 -1.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 -1.1187 -0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1983 -1.5697 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 -1.1784 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 -1.4856 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -0.4189 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 0.3921 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 -0.4377 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 -0.4936 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.9752 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5905 -1.2903 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 0.3065 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8132 -2.0313 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6867 -0.1940 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0278 1.4523 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 1.6794 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2318 0.8551 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 1.5339 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 2.7644 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 3.0501 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 3.9471 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 -2.1949 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1289 -1.7696 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 -2.6053 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 -0.9354 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 0.1868 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -2.5578 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 -0.3187 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 0.5632 2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2194 -2.6712 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 2.0955 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 1.0314 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4016 1.3846 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -1.6912 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 3.2320 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5273 3.9518 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0762 2.2632 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 4.7548 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5236 3.6866 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9315 4.3195 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -1.8435 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 -3.2459 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5822 -2.1266 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 2.7179 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 20 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(6-7-18(13)25-3)19-11-17(24)21-16(23)9-15(22)10-20(21)26-19/h4,6-10,19,22-23H,5,11H2,1-3H3/t19-/m0/s1
4.3 InChlKey
OSVQFBUNCMAMER-IBGZPJMESA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)OC)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)OC)C
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
