3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
4.5511 2.3443 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 -1.4909 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3643 1.5159 -0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 1.0536 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 2.9342 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 1.6382 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 1.0488 -0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7090 0.0322 -1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 1.2296 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 2.2352 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 -1.3851 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0202 -1.7793 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -1.8176 -2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 -2.0620 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 -2.4339 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 -1.2602 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 0.0162 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 0.2132 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0843 -2.3196 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -0.8309 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 -2.1073 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2647 -0.5545 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6437 0.6820 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6882 1.8040 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 1.2936 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8779 1.0225 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 0.1034 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7834 0.2465 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1127 2.0094 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6174 0.3113 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5154 1.0576 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 2.5556 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1368 1.5021 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 3.1098 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 -2.0977 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 -1.4580 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 -0.8354 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6129 -2.5632 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 -2.0975 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7651 -2.0162 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 -3.4248 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 -2.4794 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 -3.3176 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 -2.9449 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9844 -1.3650 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6786 0.8960 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6265 2.1210 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 0.4082 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8038 1.5765 -1.5975 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 15 1 0 0 0 0
2 16 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 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
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(E)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]-8-methoxychromen-2-one
4.2 InChl
InChI=1S/C20H24O5/c1-13(5-9-16-20(2,3)25-16)11-12-23-15-8-6-14-7-10-17(21)24-18(14)19(15)22-4/h6-8,10-11,16H,5,9,12H2,1-4H3/b13-11+/t16-/m0/s1
4.3 InChlKey
KZSNOTJYLLULDB-BYIUCRAPSA-N
4.4 Canonical SMILES
C/C(=C\COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/CC[C@H]3C(O3)(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
