3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-1.7193 1.3960 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0600 0.1428 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 1.3318 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 0.6502 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.3237 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7605 0.3854 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 -0.8955 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 1.9932 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 -1.6718 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 0.5100 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7360 -0.6895 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 1.9297 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -2.2072 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 -2.5239 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 0.7665 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 3.2794 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 -2.4699 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 -1.6035 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 2.7522 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 -3.0465 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -3.5909 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0748 4.1410 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2401 3.3774 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 3.3505 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 -3.5244 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 -2.0913 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 -2.4385 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 -1.3900 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6264 -2.6578 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -1.4659 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 10 2 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6,9-trimethylazuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C15H12O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6H,1-3H3
4.3 InChlKey
IWFJWRWYZSDFRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=O)C=C(C2=C3C(=C(C(=O)O3)C)C=C1)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
