3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
4.0730 -0.4180 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 0.5838 1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5826 -1.6888 2.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 2.0040 -2.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 -0.6464 -0.8934 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9326 0.3292 0.2707 C 1 0 2 0 0 0 0 0 0 0 0 0
3.1941 -0.6500 -1.4827 C 1 0 0 0 0 0 0 0 0 0 0 0
1.4065 -2.0436 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 1.7699 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 0.1901 0.6388 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.0817 -2.1744 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 2.0921 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -1.8667 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -2.6037 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 1.8960 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 2.5872 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0282 -1.9883 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 -2.7255 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 2.1947 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7114 2.8862 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 -2.4176 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5495 2.6898 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -0.3259 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3456 0.0334 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 0.1624 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 -1.5924 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 -2.3123 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 -2.8005 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 1.9941 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 2.4645 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 -1.5509 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -2.8440 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 1.5213 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 2.7418 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -3.0588 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1171 3.2708 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 -2.5160 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 2.9260 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 -1.8272 2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 2.2604 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
M ISO 3 6 13 7 13 10 13
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3,4-bis[(3-hydroxyphenyl)methyl](2,3,5-13C3)oxolan-2-one
4.2 InChl
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14?,17-/m0/s1/i11+1,17+1,18+1
4.3 InChlKey
HVDGDHBAMCBBLR-AQPGKPQVSA-N
4.4 Canonical SMILES
C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O
4.5 lsomeric SMILES
[13CH2]1C([13C@@H]([13C](=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)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
7. 相关靶点
8. 相关疾病
