3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
8.5437 -1.1260 -0.3202 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6096 -1.1308 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 -1.3152 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 2.5116 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 0.0709 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 -0.2245 -0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 -0.1604 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -0.0245 -0.0842 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8437 0.5182 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4418 -1.6328 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -0.6756 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 1.4400 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3344 0.2683 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9550 -1.7621 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2488 -0.4127 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 1.5789 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2712 0.6031 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 0.7514 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3268 2.0496 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 1.9190 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 -1.0361 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9610 -0.7349 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8669 -1.4759 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 0.3363 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 -0.5434 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 0.1180 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6888 1.6011 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -2.1111 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1100 -2.1767 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 -1.7609 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 -0.3222 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 2.0316 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 1.8828 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7053 0.7517 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8943 0.6827 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3167 -1.3264 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 -2.8190 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 -1.9317 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2054 2.3334 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 2.8687 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 1.1190 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 2.8539 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 1.6849 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -1.9371 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 -1.1974 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 0.1343 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6333 -2.3548 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+
4.3 InChlKey
IOYNQIMAUDJVEI-BMVIKAAMSA-N
4.4 Canonical SMILES
CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O
4.5 lsomeric SMILES
CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)C2CCOCC2)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
