3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-1.4051 1.0614 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 2.5596 0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 0.5468 2.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5594 1.9344 -1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 -0.1899 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 0.8732 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8298 2.2002 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 -0.2399 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -1.4619 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 -1.8422 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 -1.0089 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 3.3120 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 2.0869 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 -3.0390 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 0.2566 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -1.3809 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 -3.4024 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 -2.5760 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1708 -3.9693 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2819 -0.5578 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 0.4110 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 1.2569 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 2.1054 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 0.4149 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 0.6490 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 0.6200 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5426 -0.5625 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0860 0.1178 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4063 -2.2768 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6717 -1.2451 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 4.2677 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 3.4774 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 3.0902 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 3.0648 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0681 1.7177 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 1.4346 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 3.3977 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 -4.3282 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 -2.8799 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 -0.7799 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 -4.3943 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8173 -4.8087 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -3.4483 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 1.9570 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7134 2.7767 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 2.7233 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 1.4839 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1422 1.0583 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3613 -0.1753 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 -0.2760 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 2.1012 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 37 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 31 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
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[[(3S)-3-(2-hydroxypropan-2-yl)-6-methyl-1-oxo-4,5-dihydro-3H-2-benzoxepin-9-yl]methylidene]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C20H26O5/c1-11(2)15(18(21)22)10-13-7-6-12(3)14-8-9-16(20(4,5)24)25-19(23)17(13)14/h6-7,10-11,16,24H,8-9H2,1-5H3,(H,21,22)/b15-10-/t16-/m0/s1
4.3 InChlKey
OENWNCIXTGHZLR-IZNAZMGOSA-N
4.4 Canonical SMILES
CC1=C2CC[C@H](OC(=O)C2=C(C=C1)/C=C(/C(C)C)\C(=O)O)C(C)(C)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
