3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
3.9657 0.7119 0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8723 -0.4762 1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 1.8957 -0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 2.5164 -0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6329 -1.1215 -0.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6935 0.2175 0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 -0.3361 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2885 0.1673 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -0.8716 -2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3256 -1.2782 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7825 -1.8005 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8069 -0.8099 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 0.4893 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 1.2977 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 -0.0108 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 1.0370 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 -0.2132 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 0.6410 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 -0.5636 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -0.8104 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 0.5880 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0606 2.4336 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 1.7538 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -1.3969 2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 -0.2883 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0823 -0.3440 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0549 -1.2726 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5055 -2.1551 -2.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 -1.2090 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4816 0.4334 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 1.0948 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 -1.7557 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6366 -0.4620 -3.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9515 -2.0450 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9685 -0.4090 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6057 -1.9631 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 -2.7529 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0117 -1.2013 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6698 -1.6409 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1557 0.2269 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3454 1.5981 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 3.3449 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 2.1859 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 2.6792 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 -1.5528 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -1.2728 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -2.3237 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 0.1093 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1988 -1.3127 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5304 -0.2888 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3333 -1.7331 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0242 -3.1371 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2179 -1.7166 -3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5903 -2.2921 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[4,8-dimethyl-2-oxo-7-(2-oxocyclohexyl)oxychromen-3-yl]propanoate
4.2 InChl
InChI=1S/C22H26O6/c1-4-26-20(24)12-10-16-13(2)15-9-11-18(14(3)21(15)28-22(16)25)27-19-8-6-5-7-17(19)23/h9,11,19H,4-8,10,12H2,1-3H3
4.3 InChlKey
CPTLPVIBFBVMNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1=C(C2=C(C(=C(C=C2)OC3CCCCC3=O)C)OC1=O)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
