3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
0.7888 -0.2782 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2378 -2.7966 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 1.7784 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 3.2225 0.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 3.0756 0.9521 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0412 -0.0089 1.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9640 0.5164 -1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 -1.5197 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 -0.3095 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 0.8011 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3040 -0.5010 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -1.6141 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 0.7107 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 -2.7169 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7761 -0.6103 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5546 2.0658 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 0.9071 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 2.0510 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 -3.5559 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5966 -0.2817 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9120 0.8038 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 -3.8381 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4965 0.7086 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 0.4423 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3761 1.0677 -1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 -4.6856 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 -3.3016 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1732 0.3448 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2828 0.9805 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7943 1.6497 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 0.9701 -2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6364 0.6086 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 3.3133 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 -3.3625 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2907 -2.4126 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0439 -1.6228 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 -0.0169 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 -3.9844 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 -0.9390 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1655 -2.6413 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8119 2.5579 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 0.2228 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 1.3497 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 -5.0636 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 -5.5479 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 -4.1029 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1798 -2.5657 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 -2.8133 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 -4.1287 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0431 0.2616 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3565 0.9110 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0609 1.9825 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1337 1.5843 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7247 2.6848 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8178 1.4861 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0924 1.1766 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 2.5174 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3001 3.3145 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 4.2660 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 -0.3718 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4847 0.6063 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 16 2 0 0 0 0
6 28 1 0 0 0 0
6 60 1 0 0 0 0
7 32 1 0 0 0 0
7 61 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
24 42 1 0 0 0 0
25 31 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3
4.3 InChlKey
WKVKAWWZXXTJEH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 构树白皮 |
Common Papermulberry Bast |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
