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
1.1985 -2.8695 -0.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9484 1.8456 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7401 1.6272 0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5717 -0.6695 2.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6334 -1.6004 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 0.8522 0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 -0.1416 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0880 -0.5934 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9202 -0.6016 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 -1.1906 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4120 -1.3734 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3208 1.3954 -0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1827 0.0257 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 -0.7688 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 -1.8873 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9335 0.3600 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -0.2726 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 -0.8394 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2758 1.0460 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 -1.2609 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0063 -1.4362 2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4051 -2.2190 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 -2.5573 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2870 -1.2608 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1257 1.8686 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1261 1.0451 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5354 1.3662 -1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3057 2.0461 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5978 2.7155 -2.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1718 1.9769 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 3.3718 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1381 -0.6203 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9763 -0.5198 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 1.8505 -0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6203 -0.5725 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9333 0.8779 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8465 2.0222 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2052 -1.7637 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 -3.2209 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 -3.4288 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4669 -1.4530 3.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6602 0.1149 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5543 0.2754 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1467 1.6638 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0200 1.7671 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8426 1.4679 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 1.7251 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 3.0841 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1685 3.0604 -3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1335 -0.1446 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3326 -1.0435 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6595 1.0010 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9556 2.7400 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 2.1391 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8629 3.4063 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1126 3.6651 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3669 4.1404 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 46 1 0 0 0 0
3 16 1 0 0 0 0
3 47 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 14 1 0 0 0 0
8 18 2 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
11 23 2 0 0 0 0
12 25 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 35 1 0 0 0 0
15 22 1 0 0 0 0
18 24 1 0 0 0 0
19 26 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-7-17-21(28)11-22-23(24(17)29)25(30)18(12-31-22)15-6-8-19(26)16(9-15)10-20(27)14(3)4/h5-6,8-9,11-12,20,26-29H,3,7,10H2,1-2,4H3
4.3 InChlKey
VTPPCNLZUDSZGM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)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
