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
-0.1958 0.0792 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 -2.0998 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 -3.2515 1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 2.3436 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 -0.6293 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 -1.2232 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3043 -2.1396 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 0.0395 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -1.0721 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 -2.2586 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 1.1956 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 -1.0647 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -1.0432 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 2.4004 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 1.2271 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 0.1086 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0677 -1.4361 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 -0.5468 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 3.3388 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 -1.2893 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2992 -0.4002 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 3.7100 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0701 -0.7713 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 -3.0527 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6748 4.6539 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 3.1817 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -1.6448 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 -3.1374 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -1.7505 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 2.9693 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 2.0926 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 0.1321 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 -1.8409 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3286 -0.2394 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 3.7649 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 -1.5802 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 0.0075 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 2.1803 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 -3.3803 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 -3.9218 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 -2.6223 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 5.0209 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 5.5215 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 4.1521 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 2.3907 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 2.7690 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 4.0013 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6778 -0.2576 0.7169 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 13 1 0 0 0 0
2 24 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 23 1 0 0 0 0
5 48 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 22 2 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 26 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)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/t18-/m0/s1
4.3 InChlKey
YKGCBLWILMDSAV-SFHVURJKSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)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
