3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.8228 -1.7231 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 1.1550 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 -0.6331 1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3210 0.5334 -0.7615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -0.3066 0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0075 0.2663 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 0.3376 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 0.0279 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 -0.7441 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 1.4833 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -2.3162 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 -0.6782 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1781 1.5492 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 0.4684 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 -3.8190 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 1.5729 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 2.8263 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 0.0739 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3120 1.2742 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -0.3379 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 -1.6417 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 2.3289 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -2.1021 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4214 -1.9495 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 -1.5234 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 2.4479 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 -4.0904 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 -4.2100 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 -4.3084 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7984 0.7774 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 1.7795 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4036 3.1743 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 2.6401 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 3.6256 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4614 1.3967 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 8 2 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C13H18O4/c1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3/t12-/m0/s1
4.3 InChlKey
NEJJCKFYYBEQRQ-LBPRGKRZSA-N
4.4 Canonical SMILES
CCOC(CC1=CC=C(C=C1)O)C(=O)OCC
4.5 lsomeric SMILES
CCO[C@@H](CC1=CC=C(C=C1)O)C(=O)OCC
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
