3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
1.8911 0.7475 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 -1.9290 -1.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 0.1993 -0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 -0.3088 0.5080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8241 -1.6611 0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2675 -0.1736 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 -1.7535 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1522 -0.5109 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7580 0.2890 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 1.9577 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 -0.3860 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 0.4139 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 0.0765 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 3.0387 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 -0.2023 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -2.4558 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 -1.0494 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6037 -1.5507 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 -2.7534 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7826 -0.8741 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 0.5490 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 2.2710 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 1.8249 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 -0.6506 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 0.7736 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 -2.8123 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 2.7511 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0878 3.1882 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 3.9865 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5203 0.5325 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 12 2 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S,2S)-1-ethoxy-2-hydroxypropyl]phenol
4.2 InChl
InChI=1S/C11H16O3/c1-3-14-11(8(2)12)9-4-6-10(13)7-5-9/h4-8,11-13H,3H2,1-2H3/t8-,11+/m0/s1
4.3 InChlKey
DEWMLNMGECEYBQ-GZMMTYOYSA-N
4.4 Canonical SMILES
CCO[C@@H](C1=CC=C(C=C1)O)[C@H](C)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
7. 相关靶点
8. 相关疾病
