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
0.0808 -2.1927 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 1.4269 -0.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 0.2295 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4728 -4.4368 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -0.8557 -1.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4704 0.1926 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 -2.2527 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 -0.9415 -3.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 1.2871 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 0.0677 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 2.2567 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 2.1319 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 1.0374 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2543 3.1695 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 0.8271 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0246 -3.3638 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8964 1.0335 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 -3.1507 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 1.0991 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8501 1.1095 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3154 1.3254 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 -0.6044 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 -2.9731 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 -2.5992 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 -1.2833 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 -1.6434 -3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 0.0365 -3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 -0.7750 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 3.1091 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 0.9301 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 3.9639 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 2.7387 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 3.6128 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 -2.4109 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 -2.8227 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 -4.0926 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 0.3432 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1590 0.9041 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 2.0849 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5671 1.0300 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6537 2.1583 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8689 0.4299 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 1.5663 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
10 13 2 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(2R)-1-acetyloxypropan-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C17H22O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9,13H,10H2,1-5H3/b12-6+/t13-/m0/s1
4.3 InChlKey
NZQYJWRRXAUWML-UWUHSAQLSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)[C@@H](C)COC(=O)C
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
