3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
0.4077 -0.2506 -2.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 0.0934 -0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 0.4095 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8666 1.9506 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 1.1387 1.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 0.0722 -1.5724 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7086 0.6452 -2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 0.9169 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 -0.9977 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0118 -0.7871 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 -2.2289 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 -1.8079 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7400 -3.2495 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -3.0390 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -0.2440 1.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8413 0.7476 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 0.0917 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 -4.1299 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8724 -0.2327 2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 1.3377 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 2.6304 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3364 0.0713 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 3.5581 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5074 3.3038 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 1.6843 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6661 0.2681 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 1.4439 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 1.6718 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8687 -2.4099 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 -1.6385 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2336 -4.2036 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 -1.2509 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5932 1.0830 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 -0.6311 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1600 0.7474 2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8724 -0.4627 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 -0.9781 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 -5.1159 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 -4.0790 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 -4.0502 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0547 2.3829 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0157 -0.8995 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3618 0.2507 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 0.8473 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 3.7967 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8057 4.4963 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 3.0895 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 2.6236 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1090 4.2005 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 3.5998 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 16 2 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
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 41 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 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
[2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate
4.2 InChl
InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3
4.3 InChlKey
DBEFONQGRSUFQO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OCC1(CO1)C2=C(C=C(C=C2)C)OC(=O)C(C)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
