3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 0 0 0 0 0 0999 V2000
2.6525 -0.1974 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 0.6562 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8477 4.0074 -1.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 3.9583 1.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 1.2151 -3.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 1.6057 2.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3195 -2.5954 -1.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1609 -1.9697 0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3760 1.9331 3.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 -6.5079 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7580 1.8851 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6985 1.1713 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 1.1881 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 1.8519 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 3.2795 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 0.8337 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 0.1657 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 3.2479 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 0.8777 -2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 3.9592 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 1.0745 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -0.9331 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 -0.2119 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 -0.1462 -2.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 -0.3946 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 0.2098 -3.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 -2.3949 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 -0.6995 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 0.3949 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3719 -1.2942 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 -1.6176 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3484 -0.9160 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7542 1.2818 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 -3.2256 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 -2.9534 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9670 1.0690 2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 -0.0276 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 4.3207 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4183 -4.6065 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0489 -4.3343 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 -5.1608 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 1.0691 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 5.0463 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8437 -0.6452 -3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2257 -0.9718 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3040 -0.0351 -4.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 -1.9787 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1366 2.1367 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5492 -2.8316 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2944 -2.3348 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 3.3618 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 0.9154 -4.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7080 -0.1944 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6057 3.6450 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 4.2539 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 5.3472 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 -5.2394 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 -4.7605 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7715 -2.5165 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2346 1.6351 3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 -6.9236 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 19 1 0 0 0 0
5 52 1 0 0 0 0
6 21 2 0 0 0 0
7 31 2 0 0 0 0
8 32 1 0 0 0 0
8 59 1 0 0 0 0
9 36 1 0 0 0 0
9 60 1 0 0 0 0
10 41 1 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 42 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
19 26 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 30 2 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 34 2 0 0 0 0
27 35 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
32 37 1 0 0 0 0
33 36 1 0 0 0 0
33 48 1 0 0 0 0
34 39 1 0 0 0 0
34 49 1 0 0 0 0
35 40 2 0 0 0 0
35 50 1 0 0 0 0
36 37 2 0 0 0 0
37 53 1 0 0 0 0
38 54 1 0 0 0 0
38 55 1 0 0 0 0
38 56 1 0 0 0 0
39 41 2 0 0 0 0
39 57 1 0 0 0 0
40 41 1 0 0 0 0
40 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3
4.3 InChlKey
OIFVLHZEBAXHPM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
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 |
| 华山参 |
Physochlaie Radix |
- |
| 卷柏 |
aal-grass of Tamariskoid spikemoss |
Herba Selaginellae |
| 苏铁叶 |
Sago Frond |
Cycas revoluta |
| 云南榧树 |
Yunnan Torreya |
Torreya yunnanensis |
| 云南穗花杉 |
Yunnan Amentotaxus |
Amentotaxus yunnanensis |
7. 相关靶点
8. 相关疾病
