3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-4.4242 -1.0062 0.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 -1.0116 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 -2.9409 0.4978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 1.6455 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9533 0.4126 -0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 3.8462 0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 -0.4257 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 -0.3645 0.3237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0788 -1.3103 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6223 -1.4016 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 0.7731 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 -0.6589 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -1.5953 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 0.6692 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 -1.2786 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7465 1.0479 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7228 0.0716 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 -2.5143 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 2.4582 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2353 -3.4880 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 3.3702 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 2.9983 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 0.7031 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 0.5849 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -1.2087 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -2.3529 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 -2.3530 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 -0.9969 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6811 -1.6285 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2062 1.4426 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3785 0.4894 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 1.3469 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 -2.6754 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9603 2.7717 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 -4.5620 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 4.4223 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8624 1.0289 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2181 -0.1932 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6582 1.5057 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(3,3-dimethyloxiran-2-yl)methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3
4.3 InChlKey
ORBITTMJKIGFNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)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
