3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.3505 -1.8351 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 2.0832 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 0.4357 0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 2.2485 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 1.1039 -0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 -2.3093 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 -1.6725 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 0.1730 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 0.3410 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -1.2115 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 -1.0533 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 1.0279 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 0.7346 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 -0.1003 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 -2.0419 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 1.0689 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 -1.4858 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -1.7258 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 0.3913 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 -1.0033 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 2.7435 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 0.6669 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 1.4204 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8667 -3.1215 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 2.1556 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7196 -2.8129 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0577 -3.2334 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 3.8209 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 2.4408 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 2.5284 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 -2.6291 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6575 1.3751 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 -0.2727 1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 1.0965 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5284 1.9816 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9221 2.0425 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 0.5073 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 20 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 15 1 0 0 0 0
11 18 2 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6-dihydroxy-1,2,7-trimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C16H14O7/c1-20-11-4-7-10(5-8(11)17)23-12-6-9(18)15(21-2)16(22-3)13(12)14(7)19/h4-6,17-18H,1-3H3
4.3 InChlKey
CAFZLSJOANEDGR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3OC)OC)O)O
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
