3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.8593 -0.9060 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0835 0.0066 0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 1.8305 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 2.3628 1.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2931 0.3374 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 -2.6366 -2.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 -1.2160 2.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 1.1836 -2.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 1.3384 0.7240 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9944 1.1047 1.2079 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0598 0.0401 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1855 0.3053 0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1301 -0.6758 -0.7579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9022 -0.7388 -0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2582 -2.0776 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 0.0408 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 -2.0306 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 -1.8859 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -0.1311 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 -1.0995 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1006 0.9789 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4795 0.6132 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 1.7197 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 1.5357 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 2.1116 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 0.5956 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 -0.6104 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 0.9054 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9766 -0.0750 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 -0.9781 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 -2.5967 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7589 -2.7177 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 -2.6941 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6571 -1.9275 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 -1.3620 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4864 -2.8694 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 1.1718 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 2.8303 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 0.9032 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4166 0.4909 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 2.4424 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -3.4985 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3031 2.1125 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 1.8656 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 11 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 20 2 0 0 0 0
8 21 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C16H20O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-3,10-11,13-17,19-22H,4-6H2/t10-,11+,13+,14-,15+,16+/m0/s1
4.3 InChlKey
QTXYTEQMJMZIBS-YARPKSRZSA-N
4.4 Canonical SMILES
C1CC(=O)C2=C([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=CC=C2)O
4.5 lsomeric SMILES
-
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 |
| 东北胡桃木 |
Northeast Walnut |
Juglans mandshurica var. sieboldiana |
7. 相关靶点
8. 相关疾病
