3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
0.2955 -0.5461 -1.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7836 0.3513 -0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 1.8675 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 -1.4114 -2.9203 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 -2.9958 -2.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9069 -2.2099 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 4.1886 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8929 2.4401 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3483 -3.7932 2.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 6.3711 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 -2.4334 4.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 -2.6814 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7297 -3.7054 -1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 -0.8548 -0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9435 0.4976 -0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6617 -1.9169 -1.5774 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3039 0.8070 -1.1694 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0662 -2.2558 -1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0664 1.7459 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 -1.2825 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 -1.0087 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 2.9638 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 0.2025 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 -0.4019 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 2.9598 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 -1.0470 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -2.3541 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2206 -0.5989 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 4.1368 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 1.3614 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 4.1006 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 -0.9958 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7121 -0.9127 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8964 0.1078 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2150 1.3127 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 -2.7447 2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 -0.9893 3.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 5.2786 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 5.2591 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 -2.0621 3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 -2.1065 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -2.0234 -2.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9062 -2.6203 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1356 0.2468 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -2.8263 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1538 1.1194 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 -2.8830 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 1.7225 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 1.9249 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 -2.0833 -3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -2.8919 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 0.2570 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 2.3019 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -3.8013 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 4.0819 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 -0.5927 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 -0.4588 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9700 0.0600 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 -0.4503 3.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 6.1874 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 -2.4137 -3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3104 -2.9467 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 5.0755 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8361 2.2235 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7389 -3.7277 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 6.1796 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -3.3553 4.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3074 -2.1992 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9703 -3.9193 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 50 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 29 1 0 0 0 0
7 63 1 0 0 0 0
8 35 1 0 0 0 0
8 64 1 0 0 0 0
9 36 1 0 0 0 0
9 65 1 0 0 0 0
10 39 1 0 0 0 0
10 66 1 0 0 0 0
11 40 1 0 0 0 0
11 67 1 0 0 0 0
12 41 1 0 0 0 0
12 68 1 0 0 0 0
13 43 1 0 0 0 0
13 69 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
22 25 1 0 0 0 0
22 29 2 0 0 0 0
23 30 2 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
25 31 2 0 0 0 0
26 34 1 0 0 0 0
27 36 1 0 0 0 0
27 51 1 0 0 0 0
28 37 2 0 0 0 0
28 52 1 0 0 0 0
29 38 1 0 0 0 0
30 35 1 0 0 0 0
30 53 1 0 0 0 0
31 39 1 0 0 0 0
31 55 1 0 0 0 0
32 41 1 0 0 0 0
32 56 1 0 0 0 0
33 42 2 0 0 0 0
33 57 1 0 0 0 0
34 35 2 0 0 0 0
34 58 1 0 0 0 0
36 40 2 0 0 0 0
37 40 1 0 0 0 0
37 59 1 0 0 0 0
38 39 2 0 0 0 0
38 60 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4-dihydrochromene-3,4,5,7-tetrol
4.2 InChl
InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2
4.3 InChlKey
HGVVOUNEGQIPMS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)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 |
| 垂盆草 |
all - grass of Stringy stonecrop |
Herba Sedi sarmentosi |
| 大腹皮 |
Areca Catechu L. |
- |
| 地榆 |
Root of Garden Burnet |
Radix Sanguisorbae |
| 贯叶金丝桃 |
Herbahypericiperforati |
- |
| 莲房 |
Lotus Receptacle |
Receptaculum Nelumbinis |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
| 沙棘 |
fruit of seabuckthorn |
fructus hippophae |
| 山葡萄 |
Amur Grape |
Vitis amurensis |
| 山楂叶 |
Crataegi Folium |
- |
7. 相关靶点
8. 相关疾病
