3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.3296 0.4760 -0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -1.7201 1.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 -3.1555 -0.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 0.9759 -0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 -1.6111 -2.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 3.0346 1.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 -1.1519 0.6551 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7143 -1.7333 -0.6487 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1145 0.3763 0.6871 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2339 -1.3783 -0.8451 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7784 0.8452 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 0.0553 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 2.2475 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 1.7779 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 2.6650 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 2.1086 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 1.8392 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 0.3865 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 -0.4483 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 -0.0872 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2671 -1.7909 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7189 -1.4299 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -2.2816 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -1.4463 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3018 -1.3737 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 0.7257 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5934 -2.0372 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 3.6827 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 1.5464 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 3.1683 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9545 -1.3686 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 -3.3646 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.7092 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 -2.5435 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 2.4497 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 2.1781 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 -0.0759 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 0.5670 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9126 -2.4544 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 -1.8120 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 -3.3271 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 8 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one
4.2 InChl
InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1
4.3 InChlKey
CWMIROLCTHMEEO-JJXSEGSLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@@H]([C@@H]([C@H]3O)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 |
| 蚕沙 |
Bombyx Mori L. |
- |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 乌药 |
Combined Spicebush Root |
Radix Linderae |
7. 相关靶点
8. 相关疾病
