3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.5277 1.7869 -0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9820 0.4063 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 2.5876 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -2.9169 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 -2.0781 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8978 -0.4917 0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7107 1.0895 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1319 2.5241 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 0.7540 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -1.2587 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 -0.5852 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 0.0815 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 3.0827 0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9352 -1.5968 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3108 -2.3340 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 -0.9160 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 0.2348 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 4.5978 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8513 1.4663 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 -2.7633 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 0.0440 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4280 5.3137 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8323 -3.9817 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 5.2802 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 -0.0720 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -0.0206 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 -4.3422 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 -5.1231 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6973 -0.2520 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0611 -0.2007 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5633 -0.3164 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 2.6337 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 3.1237 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 2.7031 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 -2.0024 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 -3.1572 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 2.3755 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 -1.9820 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5522 -0.2912 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 2.7573 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 5.0944 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4642 5.0134 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 6.4010 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 -3.0257 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 4.7711 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 6.3647 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 -0.0246 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 0.0671 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -3.4851 2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1692 -5.1395 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 -4.6850 2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 -4.8646 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 -5.6032 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8866 -5.8734 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 -0.3416 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 -0.2493 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3457 -0.5128 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 16 2 0 0 0 0
6 31 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 24 2 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 26 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 27 1 0 0 0 0
23 28 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 30 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)25-21(23(17)29)24(30)19(12-31-25)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3
4.3 InChlKey
ZXSXDAJQZZFAON-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC(C(=C)C)O)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 |
| 攀援鱼藤 |
Climbing Jewelvine |
Derris scandens |
7. 相关靶点
8. 相关疾病
