3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-1.8183 2.6899 -1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2995 0.1890 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 0.2080 1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4863 0.7352 -0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -0.1768 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 1.3693 -0.9812 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6415 1.9416 0.2143 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8451 1.3111 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 1.4867 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 2.4069 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 0.1403 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 1.9808 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 -0.2859 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6157 -1.0586 -0.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3386 0.6344 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 0.0139 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9779 -1.1920 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2718 -1.9058 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 -0.6084 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7697 -1.9541 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 0.1772 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -0.1674 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5527 -3.0794 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1900 -2.4080 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6804 -2.4479 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 0.6122 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2505 2.2469 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 1.2148 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 2.2249 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6102 3.4591 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8153 -0.5860 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 2.7024 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 -1.3357 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0112 -1.6469 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 -0.8462 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 -1.8989 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1096 -1.2006 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -1.4505 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2107 0.2112 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3476 -2.8272 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3720 -1.4134 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8446 0.7408 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6499 -0.1026 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 0.8536 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4901 -3.5777 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6438 -2.7336 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7498 -3.8235 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0764 -1.5841 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1034 -2.9478 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3438 -3.0906 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1043 -2.9384 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2562 -1.6299 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3968 -3.1746 -0.7323 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 15 1 0 0 0 0
3 22 1 0 0 0 0
4 16 2 0 0 0 0
5 22 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 9 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 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
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 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
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(2R,3R)-3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] (3S)-3-methylpentanoate
4.2 InChl
InChI=1S/C20H28O5/c1-5-14(4)11-19(22)24-16-8-6-15(7-9-16)20-17(25-20)12-23-18(21)10-13(2)3/h6-9,13-14,17,20H,5,10-12H2,1-4H3/t14-,17+,20+/m0/s1
4.3 InChlKey
GBPPJYKZXGTQRC-JNAXZKDPSA-N
4.4 Canonical SMILES
CC[C@H](C)CC(=O)OC1=CC=C(C=C1)[C@@H]2[C@H](O2)COC(=O)CC(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
