3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 1 0 0 0 0 0999 V2000
3.7792 -1.3561 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 -0.8462 1.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 0.3110 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 1.5326 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 1.0700 -0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8048 0.8375 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 -0.0928 -0.5041 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4531 -0.8183 -1.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6286 -1.2921 0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4535 -0.1657 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 1.0540 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 -0.6669 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 0.7224 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -1.4908 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 -0.9252 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 1.2948 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 0.4614 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -1.7342 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 -1.1502 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 2.9388 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 0.3160 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 -0.5275 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 -2.3865 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 1.9974 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2746 1.1158 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 0.9672 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 -2.5723 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 2.3623 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -2.8145 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 -1.7473 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 3.4321 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 3.2822 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 3.2403 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-6-[(1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
4.2 InChl
InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1
4.3 InChlKey
VIORQNDMAWQQCV-YDHLFZDLSA-N
4.4 Canonical SMILES
CC12C(O1)C(OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
4.5 lsomeric SMILES
C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 边缘鳞盖蕨 |
Marginate Microlepia |
Microlepia marginata |
| 小芸木 |
Entire Micromelum |
Micromelum integerrimum |
7. 相关靶点
8. 相关疾病
