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
-2.7657 -1.4462 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9678 -1.2029 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -0.2568 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 0.8423 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 -0.5195 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3681 0.4070 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9955 -1.7185 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 1.7701 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 1.2450 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 -1.0240 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -1.9242 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6208 0.8770 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 -0.3460 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 1.1075 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7763 -3.0160 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 3.2557 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5039 -0.2994 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 2.2489 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3877 2.3141 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 -2.9674 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3819 1.5246 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 -3.0263 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 -3.8978 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 -3.1578 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 3.7418 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 3.6022 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 3.5977 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 3.0302 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 2.4063 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 2.3915 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 7 2 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
11 20 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 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
1,5,8-trimethylazuleno[6,5-b]furan-2,6-dione
4.2 InChl
InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3
4.3 InChlKey
VNKUJZXHKKCWCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2=C(C=C3C(=C(C(=O)O3)C)C=C12)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
