3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
0.0217 1.8828 -1.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 2.1186 -0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 2.1939 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 -4.0594 -1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 -4.1394 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 2.4420 1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3909 2.5091 1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 -1.0214 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -0.1819 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -0.1619 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 -2.0337 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 1.2018 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 1.2207 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 -0.7791 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 -0.7390 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 -3.3975 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 -1.5836 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 1.9726 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 2.0102 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -0.0076 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 0.0511 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 1.3670 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 1.4244 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -4.3188 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -2.5049 2.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 -3.8723 2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0226 -3.8910 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 2.6239 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0143 2.7043 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3310 3.4344 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2602 3.5347 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 -1.4867 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -1.8522 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6179 -1.8100 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -0.5235 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 3.0465 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 3.0830 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -0.4872 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 -0.4130 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -5.3870 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 -2.1575 3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 -4.5896 3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 -4.3904 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1504 2.8045 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5887 3.8173 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1764 4.2814 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0962 4.3732 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5046 3.9311 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0921 2.9154 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 27 1 0 0 0 0
4 43 1 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 15 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
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 33 1 0 0 0 0
15 21 2 0 0 0 0
15 34 1 0 0 0 0
16 24 2 0 0 0 0
16 27 1 0 0 0 0
17 25 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,6-diacetyloxy-9H-xanthen-9-yl)benzoic acid
4.2 InChl
InChI=1S/C24H18O7/c1-13(25)29-15-7-9-19-21(11-15)31-22-12-16(30-14(2)26)8-10-20(22)23(19)17-5-3-4-6-18(17)24(27)28/h3-12,23H,1-2H3,(H,27,28)
4.3 InChlKey
YKSJJXGQHSESKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)OC(=O)C)C4=CC=CC=C4C(=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
