3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
4.7106 -1.4778 1.9084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 -0.1344 -1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 2.2692 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 0.4168 -0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 2.0780 1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 -2.2860 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 0.5598 -2.9905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 2.2823 -1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 -1.8437 -1.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 -0.4387 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 0.4086 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 0.1528 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0518 -1.6739 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -1.3521 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4823 -0.2430 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 1.6210 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -0.1689 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -1.0822 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5282 0.3178 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 2.1819 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 1.5303 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9508 -2.6575 2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 1.1078 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6976 -1.5097 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2364 3.5031 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -3.5615 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 -1.8219 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4997 -0.1679 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 3.1205 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 -3.5346 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2575 -2.1970 3.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 -3.0178 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 1.0215 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 3.8772 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1132 3.3613 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 4.2594 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1398 1.4952 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 1.2074 -3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6489 -4.0585 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0059 -4.1776 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3309 -3.4324 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 23 1 0 0 0 0
7 38 1 0 0 0 0
8 23 2 0 0 0 0
9 24 2 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
4.2 InChl
InChI=1S/C17H15ClO8/c1-7-4-10(12(16(21)22)14(20)13(7)18)26-15-9(17(23)25-3)5-8(19)6-11(15)24-2/h4-6,19-20H,1-3H3,(H,21,22)
4.3 InChlKey
XKKQZJGDCFDION-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1Cl)O)C(=O)O)OC2=C(C=C(C=C2OC)O)C(=O)OC
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
