3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-0.2341 -1.8146 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -2.6717 0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 -0.3533 1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 1.8545 -2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 2.4613 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 0.5028 0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3170 -0.7305 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6508 1.3169 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 1.3649 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5314 -1.8615 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -2.6474 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 -2.8204 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 1.6514 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8681 0.6879 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 -1.2850 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 1.9908 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 1.2255 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 -0.2304 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 -1.0805 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 1.0284 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 0.1782 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 1.2327 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 0.1278 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 -1.1245 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 -0.5264 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8824 1.4541 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 2.3109 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 -2.7851 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 -3.4282 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -3.8110 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 -2.7312 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 2.2988 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 1.2498 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0538 2.6057 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0772 2.1083 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 0.6475 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 0.6121 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 -0.3753 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 -1.8939 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 1.8463 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 0.3248 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 2.4224 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 32 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
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
4.2 InChl
InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1
4.3 InChlKey
VPOVFCBNUOUZGG-VAKDEWRISA-N
4.4 Canonical SMILES
CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O
4.5 lsomeric SMILES
C/C=C(/C=O)\[C@@H](CC=O)CC(=O)OCCC1=CC=C(C=C1)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
