3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-2.7936 -2.1036 0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -5.9769 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 1.2510 3.8591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 3.6655 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0947 3.4225 0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5348 2.4582 -1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0241 2.2042 -1.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 -0.4864 -0.1098 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4405 -0.6932 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5663 -1.8907 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -2.7437 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2026 0.5523 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5332 0.1517 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 -2.3949 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 -4.1144 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 1.6428 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 0.4207 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -3.7770 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 1.4130 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1756 -4.6314 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 -0.3325 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 -1.5425 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 1.3794 2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 2.6016 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 2.1912 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 0.4456 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 2.4697 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 1.7076 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 -1.0193 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8546 -0.1713 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 0.4803 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -0.0429 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 1.2823 -1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0221 0.7593 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9802 1.4219 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2124 -0.2278 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 -0.4677 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 -4.7621 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 1.7469 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -0.4276 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 -4.2080 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2531 1.7896 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0432 -1.3077 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 -1.3672 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 0.0643 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 3.2202 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 -1.2493 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -6.4145 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7906 2.0009 4.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2265 3.5934 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4964 3.5895 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5955 3.2990 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 0.4188 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9994 -0.5534 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 1.8005 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8827 0.8597 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7054 2.1863 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
2 48 1 0 0 0 0
3 23 1 0 0 0 0
3 49 1 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
5 25 1 0 0 0 0
5 51 1 0 0 0 0
6 28 1 0 0 0 0
6 52 1 0 0 0 0
7 35 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 24 1 0 0 0 0
16 39 1 0 0 0 0
17 23 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 42 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 29 2 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
4.2 InChl
InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+
4.3 InChlKey
VJVQHVVOEFJLIO-DAFODLJHSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O
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 |
| 菝葜 |
Smilax Chi |
- |
| 马兜铃 |
Dutohmanspipe Fruit |
Fructus Aristolochiae |
| 毛刺锦鸡儿 |
Tibet Peasshrub |
Caragana tibetica |
| 三棱 |
Common Burreed Tuber |
Rhizoma Sparganii |
7. 相关靶点
8. 相关疾病
