3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
2.0276 2.3180 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6762 1.2702 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 0.7605 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -0.9596 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 0.1949 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 0.1634 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 1.4910 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1978 -0.5262 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 -1.9338 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 -1.8845 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -0.4970 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -0.8451 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 1.8935 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 1.5232 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 0.8585 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 -1.4963 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 3.3277 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 -1.0818 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -2.9492 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7248 0.3675 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -1.9950 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8640 -1.3967 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 0.0801 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 0.0608 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 -2.7449 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 -1.3858 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -2.3884 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 -1.3036 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 -2.6869 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 -2.3542 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 -1.8841 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0715 2.0527 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 3.5543 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 3.9969 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 3.5571 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 -3.6318 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 -3.2506 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -3.1267 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3413 -1.5893 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 -2.9854 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0164 -2.1115 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 22 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
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 32 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-tert-butyl-5,6,9-trimethylfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C18H20O3/c1-9-10(2)17(19)21-16-11(3)15-13(7-12(9)16)14(8-20-15)18(4,5)6/h7-8H,1-6H3
4.3 InChlKey
KDEVFJDQYXSNON-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C(C3=C(C=C12)C(=CO3)C(C)(C)C)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
