3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-0.9873 -0.2258 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 3.2391 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 1.6279 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 2.9322 -1.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 -2.7208 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0721 2.0237 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1643 0.6227 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 1.1069 0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0794 1.9126 -1.0878 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3715 -0.2742 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1234 0.7595 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 -1.4491 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 1.9693 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 -0.5324 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 0.9833 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 0.6373 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3896 -1.5754 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 -2.5738 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 -0.6748 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 1.4460 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 0.3980 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 -3.5475 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3683 -0.1812 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 1.3234 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1109 0.2754 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8091 0.7379 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 -3.8596 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2656 0.8204 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 -3.2141 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -4.8445 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 1.5956 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9735 1.2621 2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 1.5928 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 1.4654 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -2.1659 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8045 -3.1317 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 -0.2049 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8909 -1.7297 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 0.0182 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 3.6934 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 -4.0588 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1458 -0.7174 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6644 1.6851 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 2.3951 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 -0.1838 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4117 -3.4797 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 2.2821 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4394 -2.3732 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2025 -3.9612 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 -2.8308 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0994 -5.2984 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -4.3490 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 -5.6504 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 2.5250 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7062 1.8634 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5154 1.0483 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0550 1.1290 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7668 2.3181 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6479 0.6853 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4816 0.9943 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 40 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 13 2 0 0 0 0
5 17 1 0 0 0 0
5 46 1 0 0 0 0
6 20 1 0 0 0 0
6 47 1 0 0 0 0
7 26 1 0 0 0 0
7 60 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 41 1 0 0 0 0
23 28 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O7/c1-12(2)5-8-16-20(28)17(9-6-13(3)4)24-19(21(16)29)22(30)23(31)25(32-24)15-10-7-14(26)11-18(15)27/h5-7,10-11,23,25-29,31H,8-9H2,1-4H3/t23-,25+/m0/s1
4.3 InChlKey
GKENRJIRKFSNED-UKILVPOCSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(C(O2)C3=C(C=C(C=C3)O)O)O)CC=C(C)C)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O)CC=C(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
