3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-1.8188 0.9179 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9606 -0.6748 -0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 -0.8093 -1.7311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -0.5641 1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 -1.5721 -2.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4306 2.4620 -1.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 0.3916 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5790 1.4793 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 -0.3289 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 0.2576 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 -0.2790 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 0.9317 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7303 -0.1722 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 0.1489 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6021 -0.5212 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 -0.9915 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 0.4284 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9502 0.5706 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6255 0.7253 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 -1.0816 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 1.9449 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 0.9387 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4179 -1.3852 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7864 0.7638 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2164 1.9520 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 2.4553 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 0.4014 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 -0.5098 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 -1.9059 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8933 -1.5697 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6582 -2.4386 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0355 -1.9656 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 -0.3888 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 1.9638 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 2.2722 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4976 0.9954 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1035 1.2655 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 -1.5982 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 2.3454 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0022 -1.9387 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0879 -1.0956 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6774 -2.0907 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3763 0.2471 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3128 1.6174 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4739 1.1492 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1325 3.2431 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9887 1.2466 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 -0.0864 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 -1.3626 -2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1034 -0.2700 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -2.5747 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7207 -2.0824 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 -2.1404 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3035 3.1521 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5089 -2.1228 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3283 -3.4791 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7309 -2.3919 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 -2.8500 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7617 -1.1799 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0800 -2.2156 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 11 2 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 16 1 0 0 0 0
5 49 1 0 0 0 0
6 25 1 0 0 0 0
6 54 1 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
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
12 17 2 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 20 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 26 2 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C26H28O6/c1-14(2)6-7-16-19(27)9-8-15(24(16)30-5)18-13-31-25-17-10-11-26(3,4)32-21(17)12-20(28)22(25)23(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3
4.3 InChlKey
JKKCZJZRXNPNRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1OC)C2COC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)O)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
