3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
1.7543 0.5392 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 -0.4820 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -1.9304 -1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 -0.4490 1.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -2.6953 -1.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 2.2572 2.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 3.5085 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1361 -0.6632 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0536 -2.6893 1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 -1.5433 -0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0374 -0.2211 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4559 -1.4004 -1.1093 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8004 0.3826 1.1329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3151 -0.7058 -0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0925 1.7584 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 0.1418 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9578 1.5473 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -0.5945 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 2.1541 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 0.0702 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 1.4615 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 2.6073 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -2.0469 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 3.7725 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 -2.7278 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 -2.0516 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -2.3426 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 0.4746 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 -0.8556 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 -0.2635 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -1.3449 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 1.7126 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 2.4681 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5807 -1.9993 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6785 -1.0597 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7719 -3.1931 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2236 2.2890 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0654 1.9698 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8530 2.5327 -1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 -2.5826 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 4.8175 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -3.8110 0.3562 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 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C17H16O9/c18-6-11-13(20)14(21)15(22)17(25-11)26-16-7-1-2-12(19)24-10(7)5-9-8(16)3-4-23-9/h1-5,11,13-15,17-18,20-22H,6H2/t11-,13-,14+,15-,17+/m1/s1
4.3 InChlKey
CVAHFYWRHVOEBA-AQFIFQLPSA-N
4.4 Canonical SMILES
C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)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 |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 北沙参 |
root of Coastal Glehnia |
Radix Glehniae |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
7. 相关靶点
8. 相关疾病
