3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.3186 -3.0772 -0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8977 2.5609 1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5382 -2.7549 0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 0.0865 0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2061 2.4790 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4765 0.6355 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7974 2.1330 -0.4477 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2684 0.7103 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 2.3201 0.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1657 -0.3661 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 0.4743 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 -0.8458 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 -1.6896 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 2.4807 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 -1.8757 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0544 1.1342 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 -0.1073 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 -1.4692 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -2.8202 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 1.5617 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 -0.8232 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -3.1608 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 0.7503 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7277 1.6636 1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1010 2.8425 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 3.2084 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 3.5088 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 2.4026 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 1.8160 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 1.3000 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3064 -0.9320 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 -3.6875 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 1.5022 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 2.7380 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 -1.5796 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 -0.2896 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5321 -3.9818 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 -3.5183 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 -2.3387 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 2.4098 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 1.0818 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6908 2.1810 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5R,6R)-4-formyl-6-hydroxy-9-methoxy-5-methyl-5,6-dihydrobenzo[f][1]benzofuran-3-yl]methyl acetate
4.2 InChl
InChI=1S/C18H18O6/c1-9-14(21)5-4-12-15(9)13(6-19)16-11(7-23-10(2)20)8-24-18(16)17(12)22-3/h4-6,8-9,14,21H,7H2,1-3H3/t9-,14+/m0/s1
4.3 InChlKey
PCAFGGQXOZHYOM-LKFCYVNXSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](C=CC2=C1C(=C3C(=COC3=C2OC)COC(=O)C)C=O)O
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
