3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.1375 0.0125 0.9906 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0812 0.7666 -2.6008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1679 -1.9608 -2.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 -2.3287 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -0.4640 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 -0.4309 3.4231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 3.6485 -0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 3.7847 0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 1.4663 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 -3.5018 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 -0.0774 -1.4500 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0084 0.8058 -0.1935 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2958 -0.9682 -1.4521 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4681 -1.6864 -0.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3757 -0.6968 1.0492 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7094 1.5808 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4353 -1.4040 2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 0.9073 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 2.9750 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 1.6352 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4483 3.6988 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 3.0315 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 0.9044 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 -1.1636 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 -0.5634 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 -1.3435 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -2.5555 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9486 -2.7336 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 -3.3388 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 -0.7289 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 1.5014 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -0.3881 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7035 -2.4672 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 0.0321 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6029 -2.1051 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -1.9464 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 1.3300 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -1.4945 -3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4250 -1.6424 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 4.7855 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 0.0464 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 4.6042 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -0.8786 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 -3.0363 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 3.2160 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 -4.4214 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8493 -2.9211 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 37 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 18 1 0 0 0 0
5 24 1 0 0 0 0
6 17 1 0 0 0 0
6 41 1 0 0 0 0
7 19 1 0 0 0 0
7 42 1 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 23 2 0 0 0 0
10 28 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,7-trihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
4.2 InChl
InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1
4.3 InChlKey
JUZGXATTXYZBGK-HBVDJMOISA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 |
| 西伯利亚远志 |
Siberian Milkwort |
Polygala sibirica |
| 线叶金鸡菊 |
Lance Coreopsis |
Coreopsis lanceolata |
| 远志 |
Thinleaf Milkwort Equivalent plant: Polygala sibir |
Polygala tenuifolia |
7. 相关靶点
8. 相关疾病
