3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
1.3313 -3.7991 -0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 0.5191 1.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0368 -0.8266 -0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 -2.9117 1.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 5.6847 -0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0063 1.7590 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0435 -0.1325 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 1.1962 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 -0.4123 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 -1.6418 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7640 -1.0822 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8806 -2.5917 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 2.3119 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 -2.3118 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 3.4378 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 -1.9365 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 4.4273 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 3.8139 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 -1.0496 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 -1.3006 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7423 -0.5001 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 -4.7060 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 0.3187 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 -0.5602 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 1.0776 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0342 0.1988 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9363 1.0177 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 1.3808 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7580 1.1584 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 2.1643 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 -3.0095 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 4.1050 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 4.5565 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 4.7948 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 3.8671 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 3.1169 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 -0.2210 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 1.1800 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3777 -1.5963 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 -2.1374 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 -5.0077 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 -4.3111 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -5.6119 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 0.3820 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 -1.1918 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 1.7106 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 0.1437 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2881 6.2978 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7465 1.5959 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 16 2 0 0 0 0
5 17 1 0 0 0 0
5 48 1 0 0 0 0
6 27 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
12 14 1 0 0 0 0
13 15 2 3 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 3 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,4-dihydroxy-3-(4-hydroxy-3-methylbut-2-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C21H22O6/c1-13(12-22)3-9-16-18(25)11-19(27-2)20(21(16)26)17(24)10-6-14-4-7-15(23)8-5-14/h3-8,10-11,22-23,25-26H,9,12H2,1-2H3
4.3 InChlKey
PAISPFQETXMRRU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)C=CC2=CC=C(C=C2)O)O)CO
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
