3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.1282 -1.2310 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7021 -0.0044 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 2.6781 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1047 -1.2677 -0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8795 0.9896 -0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7315 1.1324 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 -0.2189 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 0.4122 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1989 -0.8973 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 1.5104 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3984 0.3686 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 -0.6003 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2249 -0.8657 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 2.1063 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 1.7193 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 0.6732 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1103 -1.9553 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 -0.3878 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -1.6996 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 -2.1721 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3694 -0.1631 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 -0.1268 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6426 -1.6536 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 -1.0976 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 3.1625 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 2.4756 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 1.6959 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 -2.9807 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -2.5530 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0831 -2.8589 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 -2.6675 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4346 -1.9904 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7986 -0.7945 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 0.7701 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1623 0.1085 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0646 -1.0810 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 10 2 0 0 0 0
4 22 1 0 0 0 0
4 36 1 0 0 0 0
5 22 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 23 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-oxo-6-propan-2-yloxyxanthene-2-carboxylic acid
4.2 InChl
InChI=1S/C17H14O5/c1-9(2)21-11-4-5-12-15(8-11)22-14-6-3-10(17(19)20)7-13(14)16(12)18/h3-9H,1-2H3,(H,19,20)
4.3 InChlKey
AQFFXPQJLZFABJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=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
