3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
2.6843 0.2184 -2.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 -0.7444 2.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 -0.7597 -1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2634 -0.1328 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9456 0.3295 -0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0027 0.9060 0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4830 1.1983 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 0.5022 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -0.1658 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 0.1929 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 2.4753 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 0.1130 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -0.4001 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 -0.2750 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 0.4644 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 1.7415 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 2.7469 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 -1.1764 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 3.5701 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -0.5909 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 -0.5861 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 2.0621 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3057 -1.4875 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4633 -2.0016 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 -2.9000 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 -2.9238 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2637 -3.7452 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1325 0.9241 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 0.4444 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5567 1.7984 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5343 1.4078 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -0.2438 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 -1.1436 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 0.2215 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 3.7421 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1993 -1.4539 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8044 -1.4176 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 -1.8879 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 3.3135 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 3.7867 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 4.5038 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0728 1.8074 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 3.1302 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2261 1.5174 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 -1.0000 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 -1.5394 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7093 -2.4124 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4029 -1.9861 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 0.4494 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 -3.3808 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2721 -2.8555 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 -2.9833 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 -2.5660 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 -3.9337 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2109 -3.3023 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6110 -3.8392 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4708 -4.7508 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9800 1.7809 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9145 1.2304 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7927 0.1219 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7279 -0.4212 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2633 1.2363 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 49 1 0 0 0 0
2 13 2 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 28 1 0 0 0 0
5 20 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
6 30 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
4.2 InChl
InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3/b25-18+
4.3 InChlKey
ZOGDSYNXUXQGHF-XIEYBQDHSA-N
4.4 Canonical SMILES
CCCC(=O)C1=C(C=C(C(=C1C)C2CC(=C(C(=O)C2)C(=NOCC)CC)O)C)C
4.5 lsomeric SMILES
CCCC(=O)C1=C(C=C(C(=C1C)C2CC(=C(C(=O)C2)/C(=N/OCC)/CC)O)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
