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
1.0894 0.9565 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 0.9287 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4450 -0.9364 0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5893 -2.7329 -0.3429 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 -3.8511 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0289 3.2089 0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 1.3866 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 0.0084 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8585 -0.1747 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2285 -0.2201 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 -0.4038 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 -0.4201 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 -1.4593 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 0.8213 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 0.8099 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 -1.6234 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3857 1.4515 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 2.0792 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 -1.0966 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5218 -1.5368 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1933 -1.6313 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 2.2119 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 -2.5705 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 2.0211 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9776 2.0264 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 -0.1627 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -0.0644 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 -2.3848 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 3.3585 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7016 2.5060 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 1.0302 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 1.0497 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 3.0594 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 1.4710 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 2.2443 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 -2.4450 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -2.6035 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 1.7964 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4310 2.9665 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9536 0.7945 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1439 -0.9688 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 -0.2338 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 -0.0591 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3980 -0.8710 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2341 0.8922 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 -3.2498 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5217 3.8243 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 3.8562 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8700 -1.8111 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 -3.8646 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3833 3.9363 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 19 1 0 0 0 0
3 49 1 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 50 1 0 0 0 0
6 24 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 19 2 0 0 0 0
9 13 2 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 25 1 0 0 0 0
15 24 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 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 28 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 29 2 0 0 0 0
22 38 1 0 0 0 0
23 28 2 0 0 0 0
24 25 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9,11-trihydroxy-3,3-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-a]xanthen-12-one
4.2 InChl
InChI=1S/C23H22O6/c1-6-22(2,3)18-13(25)9-12(24)17-19(27)16-11-7-8-23(4,5)29-20(11)14(26)10-15(16)28-21(17)18/h6-10,24-26H,1H2,2-5H3
4.3 InChlKey
LGKVKWVNUSOTKD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)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
