3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-3.6751 -0.7797 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -1.9903 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 2.4497 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 1.7548 -0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2666 0.5655 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 -2.0993 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 -0.5119 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 -1.4464 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 0.7894 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -1.0576 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 -3.0912 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 0.2448 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7719 -2.7929 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6334 1.1705 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1137 -1.9201 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 -2.6246 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 1.7823 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 0.6368 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 -0.4038 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5426 2.5662 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -1.6080 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 -0.1532 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 2.6075 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 -0.3855 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7606 0.3215 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 3.4147 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 1.8123 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 -0.1442 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1334 0.5628 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9273 0.3301 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3822 -4.0963 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 -3.5359 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 -1.4814 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9216 -1.2288 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -2.8697 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3606 -3.6011 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6910 -1.9247 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 -2.7205 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 2.5073 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 1.2928 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7941 3.1743 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 -2.4440 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 2.6049 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 -0.7540 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1558 0.5092 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6403 2.7588 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0264 4.1231 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4176 3.9879 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5956 2.4923 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 1.2577 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5749 1.0743 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9557 -0.3293 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5786 0.9325 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6582 0.3507 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 18 2 0 0 0 0
5 30 1 0 0 0 0
5 54 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 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 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
4.3 InChlKey
DCTLJGWMHPGCOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C=CC(O2)(C)C)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 |
| 伏毛山豆根 |
Hirsute Euchresta |
Euchresta strigillosa |
| 攀援鱼藤 |
Climbing Jewelvine |
Derris scandens |
| 千斤拔 |
root of Philippine Flemingia |
Radix Moghaniae Philippinensis |
| 桑澄 |
Osage Orange |
Maclura pomifera |
7. 相关靶点
8. 相关疾病
