3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
-5.5694 -0.4946 0.0169 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 -2.1154 0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 -0.9076 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 1.5605 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 3.5699 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -3.3236 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5289 -3.2129 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2049 -4.4740 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 -3.5046 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6668 0.2025 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9175 -0.9723 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 1.4955 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 1.9981 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 1.3425 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 2.3485 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 0.4774 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 1.5965 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5219 -0.1453 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 0.9738 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 2.2490 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3719 0.1027 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2451 1.2336 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 -2.8041 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 -4.2013 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 -2.5887 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 -4.5249 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 -4.3225 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 -5.4393 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 -2.8576 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0352 -4.5304 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 -3.3145 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 0.0078 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4857 0.2607 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5861 2.9464 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 0.2756 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 2.2732 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 -0.8235 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6373 1.1669 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 2.9251 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 2.8293 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2117 1.7263 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2799 0.6331 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 0.5380 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 15 2 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
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-O-tert-butyl 1-O-ethyl (2E)-2-[(4-fluorophenyl)methylidene]butanedioate
4.2 InChl
InChI=1S/C17H21FO4/c1-5-21-16(20)13(11-15(19)22-17(2,3)4)10-12-6-8-14(18)9-7-12/h6-10H,5,11H2,1-4H3/b13-10+
4.3 InChlKey
CYELPLPLQCGHEV-JLHYYAGUSA-N
4.4 Canonical SMILES
CCOC(=O)C(=CC1=CC=C(C=C1)F)CC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCOC(=O)/C(=C/C1=CC=C(C=C1)F)/CC(=O)OC(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
