3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
0.2428 -1.5627 -0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4434 1.1148 1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 -0.8519 0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 0.3540 -0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 0.8276 -1.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 -0.6579 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1659 0.2503 0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3264 0.0982 0.6749 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4290 -0.5516 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 0.9792 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -1.2710 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 0.8817 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 0.7305 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 -1.1576 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 -1.2059 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -2.1288 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 1.8220 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2048 1.6670 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1315 -0.3622 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 0.8792 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
4.2 InChl
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1
4.3 InChlKey
PYMYPHUHKUWMLA-LMVFSUKVSA-N
4.4 Canonical SMILES
C(C(C(C(C=O)O)O)O)O
4.5 lsomeric SMILES
C([C@H]([C@H]([C@H](C=O)O)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 |
柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
瓜蒌 |
Trichosanthes Kirilowii Maxim |
- |
7. 相关靶点
8. 相关疾病