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
0.3125 0.0181 -0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0748 3.6252 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 2.5114 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5519 -2.0779 -0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9489 0.2637 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3650 0.9952 0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0506 2.4117 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 0.1352 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 1.3301 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 2.5529 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -1.0099 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 0.7992 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 1.3750 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 -2.2899 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 -0.9669 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 0.2214 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6381 0.4340 1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 0.9844 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -2.9767 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0128 0.2537 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8268 0.8041 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6072 0.4388 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -3.3115 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -3.9982 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 -2.9922 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 0.4692 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 0.8068 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 2.6429 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 3.1469 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 -2.0943 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4265 -3.0014 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5537 0.2572 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 0.2850 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 1.2567 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -3.2390 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 -0.0312 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 0.9612 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 3.2265 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4962 -1.8583 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4201 -3.3622 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -4.9427 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 -4.2230 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -3.9092 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0959 -2.5806 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 -2.2580 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3608 1.5050 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 -0.2511 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5689 0.2879 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
4 39 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h4-8,10,19,22-23H,9,11H2,1-3H3/t19-/m0/s1
4.3 InChlKey
CTFJUDTWKJHYNX-IBGZPJMESA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)OC)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)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
