3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-1.5606 -1.2501 2.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 -0.9405 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 0.4697 -0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 1.9334 -1.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8644 -2.8219 -0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 1.7299 0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 3.9166 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 -0.5913 1.7005 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9674 -1.6346 1.6309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4376 -0.9600 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 0.8512 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 -1.2583 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7000 -0.8949 -0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0715 -1.3064 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7383 -0.3119 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8224 0.8348 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -0.5598 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1197 -0.2788 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 -1.4736 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 0.7762 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 -1.1281 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 1.1832 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 0.2291 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0080 -2.3485 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0781 2.5991 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0657 -3.3421 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 3.0879 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1423 3.4896 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -2.6121 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1272 -0.2939 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -1.9758 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 1.4742 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 1.1388 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1193 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0815 -2.1144 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7348 -0.4151 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -1.4734 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4740 -2.2941 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7094 0.4836 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6223 -1.2422 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1172 -0.0461 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 0.5235 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0433 -2.4859 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0906 2.9191 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 -4.4147 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 4.5461 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[[(2R,3R)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H18O7/c1-11-7-14(26-20(11)23)9-21(2)15(28-21)10-25-19-17-13(5-6-24-17)8-12-3-4-16(22)27-18(12)19/h3-8,14-15H,9-10H2,1-2H3/t14-,15-,21-/m1/s1
4.3 InChlKey
CISFAPDYRQPRCZ-VTJXTGGHSA-N
4.4 Canonical SMILES
CC1=C[C@@H](OC1=O)C[C@@]2([C@H](O2)COC3=C4C(=CC5=C3OC=C5)C=CC(=O)O4)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
