3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.0311 1.2722 -0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9945 -2.1658 1.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 1.6621 -1.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 -2.8159 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 -1.3047 -1.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 1.7219 0.3078 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4844 0.2943 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 -0.7814 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 2.2984 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1412 1.7844 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 -2.1731 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7942 2.3590 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 -3.2344 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 1.2692 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 0.7145 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5781 -0.6388 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 1.5967 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6631 -1.1305 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1620 1.1048 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 -0.2586 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 -1.5744 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 2.3593 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 0.3098 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5610 0.0011 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7895 -0.5261 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 -0.8116 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8684 1.7223 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 3.3181 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 2.8292 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 1.2169 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -2.4223 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 2.8957 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 2.8841 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 1.3583 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 -4.2215 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 -3.2771 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2050 -3.0364 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0319 -3.0513 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 2.6596 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 -2.1849 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 1.7836 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 -0.6407 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -3.4387 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid
4.2 InChl
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)
4.3 InChlKey
RYPQSGURZSTFSX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)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
