3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-4.4631 0.5155 -1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 1.7132 0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6097 -1.2247 1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -1.2313 -1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 3.4461 -0.6744 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7848 -2.7074 2.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 0.4903 -2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5134 0.4234 -0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1286 0.1280 -1.6694 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1368 1.7482 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 -0.6717 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 -1.2277 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5840 -1.6356 -2.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 -0.7389 -2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 2.6197 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 -2.2439 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 2.4808 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 -2.7263 2.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 3.3188 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 1.5129 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 -0.5190 -1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 3.1889 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 1.3829 2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 -1.1336 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 2.2209 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 -0.5565 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -2.2875 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 -1.1335 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4111 -2.8645 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 -2.2874 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 0.9021 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7377 1.9490 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3608 2.5605 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4206 -1.4617 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4051 -0.2729 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 -1.9693 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 -2.6777 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0575 -0.7597 -3.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 0.2997 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -3.1018 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 -1.9117 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4877 -3.5413 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2287 4.0785 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 0.8378 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 3.8402 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 0.6273 2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 2.1181 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 0.3432 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 -2.7690 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9796 -0.6836 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1583 -3.7625 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -2.7363 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-3-[(2R,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate
4.2 InChl
InChI=1S/C23H22O7/c1-17(24)28-15-23(16-29-22(26)19-11-6-3-7-12-19)20(30-23)13-8-14-27-21(25)18-9-4-2-5-10-18/h2-13,20H,14-16H2,1H3/b13-8-/t20-,23-/m1/s1
4.3 InChlKey
VLJXAFYYXGWQHV-PEHKWEQMSA-N
4.4 Canonical SMILES
CC(=O)OCC1(C(O1)C=CCOC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
4.5 lsomeric SMILES
CC(=O)OC[C@]1([C@H](O1)/C=C\COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
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
