3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.6577 1.4417 -0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 -0.5793 -0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 -2.5398 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0621 -1.8964 0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 -3.0315 -0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 3.4002 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8902 -3.7982 0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 1.7842 1.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0448 -0.8657 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 0.4883 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3193 -0.2994 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 0.6373 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 1.0383 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 -1.3664 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -1.4893 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 1.7762 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6552 -0.6274 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9409 2.0297 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 1.6938 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 0.3725 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -2.8444 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3253 2.7510 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3189 2.2961 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 -4.3553 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 3.9839 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 1.4881 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 2.6074 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6637 3.0571 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 0.1164 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7388 2.8253 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1397 2.5282 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 3.7272 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 -2.5035 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 -4.3189 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -5.0264 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3359 -4.7149 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 3.2655 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2169 4.3200 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3574 4.8504 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 21 2 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 8-hydroxy-3-(2-methoxy-2-oxoethyl)-6-methyl-9-oxofuro[3,4-b]chromene-1-carboxylate
4.2 InChl
InChI=1S/C17H14O8/c1-7-4-8(18)12-9(5-7)24-15-10(6-11(19)22-2)25-16(17(21)23-3)13(15)14(12)20/h4-5,18H,6H2,1-3H3
4.3 InChlKey
BNGCJIXYWKEOCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)OC3=C(OC(=C3C2=O)C(=O)OC)CC(=O)OC)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
