3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
0.2480 -1.9709 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 -3.0452 0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0303 2.3880 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 1.7791 -1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 2.2293 -1.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8701 2.8561 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 -0.3884 -0.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9138 -1.1800 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 0.4543 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 0.4453 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 -2.1872 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 -2.4897 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -2.8449 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 0.3476 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9304 -1.0589 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8563 1.1746 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1661 1.5283 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 -0.0684 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -0.7615 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -0.5904 2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 1.2539 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 0.5605 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 1.5683 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 -1.1278 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -0.5247 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5132 -1.7486 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 -0.2005 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 1.1940 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 -3.1710 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 -2.6432 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -3.8809 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 -2.7432 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 1.0293 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4569 0.5161 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 2.1127 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 -0.3085 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6145 -1.5395 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 -1.2066 3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 -1.2594 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 -0.0195 3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 0.7917 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 3.0806 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 2.8836 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
6 23 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
4.2 InChl
InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2-/t14-/m0/s1
4.3 InChlKey
XLPXUPOZUYGVPD-VMPILDALSA-N
4.4 Canonical SMILES
CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O
4.5 lsomeric SMILES
C/C=C(/C=O)\[C@@H](CC=O)CC(=O)OCCC1=CC(=C(C=C1)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
7. 相关靶点
8. 相关疾病
