3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.6827 2.6508 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 2.8330 -1.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 -1.8222 1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0659 -1.2759 1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4466 -2.2059 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0670 -2.4582 -0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 1.8221 -0.6759 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3624 1.6376 0.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8629 2.1834 -0.1440 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7679 2.0334 0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2874 2.6059 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 2.9619 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8190 1.0099 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 0.8339 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 0.1200 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4637 0.3203 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6547 0.8161 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6517 0.2388 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 -0.9609 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 -0.7854 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5359 -0.2647 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4642 -0.8668 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5827 -1.1533 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2766 -1.3789 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -2.9462 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0069 -0.6118 2.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2646 -2.3313 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 -3.0056 -2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 0.9344 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 0.6193 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 3.0101 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 2.6652 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 3.6239 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 2.2807 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0954 3.9498 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 2.9165 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2211 0.2486 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 0.8212 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6247 1.5009 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 0.6131 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1530 -0.3520 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -1.2772 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 -3.5719 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 -2.6169 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0581 -3.5393 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 0.4237 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 -0.6863 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6972 -1.1336 3.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9447 -1.4795 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -2.5029 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8886 -3.2202 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -3.3984 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3582 -2.2891 -2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6990 -3.8554 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 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 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
4.2 InChl
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3
4.3 InChlKey
PEUUVVGQIVMSAW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC
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
