3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-1.1324 1.8690 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 -1.6528 -0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 1.8240 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6845 -0.6550 -0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -0.4687 0.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0633 0.7549 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0365 -0.0716 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 1.2757 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 1.1551 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.8123 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 1.9355 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 -0.1690 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 1.1968 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -2.2844 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 1.4570 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4938 1.2392 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6466 -0.9375 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 -3.5398 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 -2.1160 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 -0.5944 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 0.5560 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 -1.8648 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 2.9918 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7176 -2.5486 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 -1.6163 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0398 0.5434 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 2.1191 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0537 1.9671 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3942 1.5289 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 1.0181 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 -3.2979 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 -4.2256 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 -4.0536 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 2.7586 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -3.0273 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 -2.2336 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 -1.9351 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,3S)-3-ethoxy-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
4.2 InChl
InChI=1S/C15H18O4/c1-5-18-15-11-6-10(9(4)16)12(17)7-13(11)19-14(15)8(2)3/h6-7,14-15,17H,2,5H2,1,3-4H3/t14-,15+/m1/s1
4.3 InChlKey
QNJYTQXDJVGVND-CABCVRRESA-N
4.4 Canonical SMILES
CCOC1C(OC2=CC(=C(C=C12)C(=O)C)O)C(=C)C
4.5 lsomeric SMILES
CCO[C@@H]1[C@H](OC2=CC(=C(C=C12)C(=O)C)O)C(=C)C
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
