3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
2.2492 1.4092 0.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 -1.4576 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1367 1.2568 -0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 -1.3739 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 0.6612 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 -0.5860 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 2.3687 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -2.5778 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3234 2.4320 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 -2.4520 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2873 0.7015 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3401 -0.6984 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 1.4517 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 -1.3457 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 0.8021 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5855 -0.5919 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9054 0.3704 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1014 1.2817 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -0.3243 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 -1.1037 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2084 2.0951 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 3.3355 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 -3.4773 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 -2.6508 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 2.4761 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 3.3078 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 -3.3740 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 -2.2633 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 2.5369 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 -2.4295 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3928 1.3835 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 -1.0915 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(16),12,14-triene
4.2 InChl
InChI=1S/C12H16O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1-4H,5-10H2
4.3 InChlKey
OAJNZFCPJVBYHB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCOC2=CC=CC=C2OCCO1
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
