3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
4.6622 0.3417 -0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 -0.5051 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0902 0.5319 0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 2.8950 0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 -1.9056 0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 -4.1847 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 0.8644 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 0.7241 0.0638 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1613 -0.5344 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 0.6737 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 2.3219 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 0.0393 -2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 -1.9582 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -0.0436 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 0.4775 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0480 1.6182 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 -0.7278 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 1.6082 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2756 -0.8011 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 0.3737 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 2.9664 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -2.1060 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 3.7034 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1216 -3.2105 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 -3.1624 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 1.5089 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 -0.1885 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 1.5912 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9112 2.7810 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0197 2.9095 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 2.4033 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 0.4446 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -1.0052 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 0.0239 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 -2.3189 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2623 -2.6485 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 -2.0153 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 0.9894 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7733 -0.0553 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 -0.6540 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 0.3402 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 3.3590 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9292 -2.1668 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 4.7587 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5615 -4.1850 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 25 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C19H20O6/c1-18(2)13(24-19(3,4)25-18)10-22-17-15-12(7-8-21-15)9-11-5-6-14(20)23-16(11)17/h5-9,13H,10H2,1-4H3/t13-/m1/s1
4.3 InChlKey
YCWZUJWUYQAIBF-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1(C(OC(O1)(C)C)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
4.5 lsomeric SMILES
CC1([C@H](OC(O1)(C)C)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
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
