3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-0.3480 1.0695 0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 0.2975 0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 1.9996 -2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7683 4.2839 -1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 -1.6257 1.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 -3.9805 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2968 -1.8293 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 -4.8302 -2.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4138 -0.5349 0.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7591 -0.6151 1.2720 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2913 2.8630 -0.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9838 0.6949 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 2.0462 0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9198 1.5211 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 3.6094 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 2.7222 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -0.9753 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2879 1.1036 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 3.1121 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 -1.7468 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 1.3521 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 2.3020 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 -0.8411 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 -2.3534 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -2.1679 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 0.0660 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 2.0022 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -3.3915 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -3.2060 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 -0.5718 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 1.3645 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 -3.8178 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2033 0.0775 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9592 -0.4455 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 3.5857 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2830 2.7142 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 4.4751 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 3.9569 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9070 -2.0004 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -0.3099 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5763 2.5973 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2819 1.7027 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 -2.0227 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 -1.7066 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0898 -0.4420 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 3.0058 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 4.8643 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 -3.5317 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8548 1.8759 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 -3.5510 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 -2.1208 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -5.1347 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3532 -1.4168 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 23 2 0 0 0 0
6 28 1 0 0 0 0
6 50 1 0 0 0 0
7 30 1 0 0 0 0
7 51 1 0 0 0 0
8 32 1 0 0 0 0
8 52 1 0 0 0 0
9 33 1 0 0 0 0
9 53 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 41 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
25 29 2 0 0 0 0
25 44 1 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
29 48 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,10R)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
4.2 InChl
InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1
4.3 InChlKey
LKCOZWLUAKSRQM-UMAWSMADSA-N
4.4 Canonical SMILES
C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=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 |
| 秘鲁钩藤 |
Una de Gato (Cat’s Claw) |
Uncaria tomentosa |
| 杜仲叶 |
Eucommiae Folium |
- |
| 钩藤 |
Gambir Plant |
Ramulus Uncariae cum Uncis |
| 枇杷叶 |
Loquat Leaf |
Folium Eriobotryae |
7. 相关靶点
8. 相关疾病
