3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-3.8439 1.0471 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 0.4184 -0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 1.9794 -0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -3.5199 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 -3.7607 0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5495 0.1239 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1996 0.5972 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 0.1649 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -1.1722 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 -1.4903 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4150 -0.1568 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3629 -0.8534 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 0.6715 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 -0.3633 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8749 -2.0039 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 -1.7111 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3324 -1.6877 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7815 1.4851 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9457 0.8551 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5957 -2.3451 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 0.2589 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 1.7040 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0842 -2.4427 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3438 -0.4673 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 -1.8154 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 2.6214 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 3.5733 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 4.4560 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 3.8335 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3698 -1.2300 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 -3.0456 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 -2.7242 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8394 1.2696 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 1.3483 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6867 2.5459 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5154 0.2620 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0111 0.6115 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 1.9053 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0933 1.8891 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 1.9350 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2290 -2.3844 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 2.4884 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2387 2.3977 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 -4.0871 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 -0.5321 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 4.2315 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 5.5085 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7815 4.3146 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 3.2130 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3209 3.6959 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 4.8737 -0.4835 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 11 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 20 2 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 24 1 0 0 0 0
6 45 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 23 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C23H22O6/c1-11(2)5-6-13-15(24)10-16(25)17-18(26)14-9-12-7-8-23(3,4)29-20(12)19(27)22(14)28-21(13)17/h5,7-10,24-25,27H,6H2,1-4H3
4.3 InChlKey
KWJOUIWWNNDURW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C4C(=C3)C=CC(O4)(C)C)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
