3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-1.6810 1.5654 0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9951 2.0653 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0950 -2.2776 -0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 -2.4537 -0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0658 -2.6508 -0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 2.7844 0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3368 -0.4042 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -0.1207 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4784 0.9584 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 -0.9497 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -0.5848 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 -0.6903 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9081 1.2431 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5377 -1.2535 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.7831 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8132 0.7884 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 -1.3090 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 -1.1538 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 1.4435 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2080 -0.6490 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 0.7246 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 -0.7057 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9203 -1.2152 2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0369 0.3856 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 2.6761 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 -1.5353 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 0.0306 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 2.8465 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -1.9551 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1451 -1.1990 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1531 1.2224 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -2.5791 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3132 -1.9880 2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8990 -1.6510 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0549 -0.3993 2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 0.4046 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7658 1.3619 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1136 0.2465 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3896 3.0002 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 3.5548 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 1.9863 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -3.0021 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9586 3.0589 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 42 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3
4.3 InChlKey
AAANZTDKTFGJLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)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
