3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
-0.5891 -1.6225 -1.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 -2.5143 0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2878 1.8936 0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 2.2342 -0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0898 1.4727 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9255 -1.5099 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 -1.8669 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 -2.7639 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -0.6199 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 -2.4416 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 -0.9802 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0123 -1.5756 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 -0.6555 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 0.7197 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6526 0.2531 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 -1.1739 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 1.3040 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 1.5765 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 -0.3171 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2554 1.0582 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 1.6652 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 2.6280 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 3.2362 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 -0.8273 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -0.9803 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5642 -2.3788 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 -2.5660 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 -3.2885 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 -3.4506 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 0.0702 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 -0.1054 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 -3.3796 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 -1.9359 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9543 -1.4797 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0468 -1.6852 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5147 0.7572 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7068 -0.0271 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4217 0.9665 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 2.2320 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2339 0.6639 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 2.6495 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 -0.7129 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -2.6830 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 2.8088 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 1.7578 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 3.3709 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9344 2.5233 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 4.1126 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 3.5382 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 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
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
4.2 InChl
InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
4.3 InChlKey
UVVWQQKSNZLUQA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCC
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
