3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-3.5062 -1.5266 -1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 -0.8190 2.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8084 3.0750 1.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7915 2.8954 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 1.2013 -2.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1982 0.8582 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -1.4927 0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4047 -2.5048 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8676 -2.7497 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 -1.1079 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 -1.4533 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 -0.3221 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 -0.4131 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8982 -3.6655 -2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 -3.4100 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 -0.4979 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -1.0029 3.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 -2.9666 1.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0992 0.8603 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -0.1609 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -0.3387 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0995 0.6744 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 1.9395 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 1.8491 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 0.3630 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 0.0128 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 0.7039 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 0.5299 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9340 4.0755 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9976 2.9391 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 2.6173 -2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1636 -0.1631 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 -1.9943 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8795 -2.1425 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -3.4495 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -4.6379 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -3.2040 -3.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 -3.8323 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 -4.3537 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7126 -3.6154 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 -2.7613 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 -0.2414 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -1.4456 3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -1.2748 4.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 0.0876 3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 -3.3118 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 -3.2163 2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 -3.5416 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3320 0.9670 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 0.5993 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 0.5076 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 -0.1188 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 4.4306 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 3.6847 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 4.9175 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 2.0595 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5540 3.8341 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7765 2.9977 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4236 3.1113 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 2.9819 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6012 2.8575 -3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1574 0.2543 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1122 -0.5019 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0080 -1.0076 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
6 28 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 22 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(6,7-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-6,7-dimethoxy-2,2-dimethylchromene
4.2 InChl
InChI=1S/C26H32O6/c1-25(2)14-17(16-11-22(28-6)24(30-8)13-20(16)31-25)18-9-15-10-21(27-5)23(29-7)12-19(15)32-26(18,3)4/h9-13,17H,14H2,1-8H3
4.3 InChlKey
IQLKFKMUIAAVNB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(C2=CC(=C(C=C2O1)OC)OC)C3=CC4=CC(=C(C=C4OC3(C)C)OC)OC)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
