3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
4.1677 -0.9691 1.5496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 1.1807 0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 1.5784 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8121 1.0944 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 -2.8516 -0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 -4.6576 -0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 -1.0207 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 0.2172 -0.3246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9265 0.4068 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 0.7749 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 -2.3144 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 -1.0090 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 2.0336 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0907 0.9465 2.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 0.4871 2.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 1.7614 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 0.7955 -3.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 2.3344 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8710 2.1332 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 0.7463 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5778 1.2735 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 -0.6360 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6640 0.4039 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 -1.4576 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5730 -0.9719 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 2.5665 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 -1.2407 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4670 2.4021 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 -2.5580 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 -3.4495 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 0.0125 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8464 1.0672 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6254 0.0119 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5950 -2.3825 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -2.3892 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 -3.1880 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8769 -1.1419 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 -0.0748 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2757 -1.8129 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 2.4253 -2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 2.8216 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 0.9004 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 0.3587 3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 1.9960 2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 0.0784 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 1.5244 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 -0.0955 3.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 0.8431 -3.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 -0.2304 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 1.0119 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 3.0301 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 1.5085 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 3.1102 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 -1.6169 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 3.5028 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 -0.6222 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2817 3.0818 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 -3.0138 -0.6252 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 19 1 0 0 0 0
3 20 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 30 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 31 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-3-methyl-5-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)pent-2-enoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C24H28O6/c1-15(6-8-20-23(2,3)30-24(4,5)29-20)10-12-27-22-16-7-9-21(25)28-19(16)14-18-17(22)11-13-26-18/h7,9-11,13-14,20H,6,8,12H2,1-5H3/b15-10+
4.3 InChlKey
DLFOGGFNAICJAO-XNTDXEJSSA-N
4.4 Canonical SMILES
CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC4C(OC(O4)(C)C)(C)C
4.5 lsomeric SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(OC(O4)(C)C)(C)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
