3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.2653 -3.1199 -1.0866 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3421 -0.9603 1.7025 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -0.3410 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 2.3737 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 1.7763 1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 -1.5668 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 2.9260 -0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 -3.1204 0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0265 -0.8732 -0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 0.2035 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.5028 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7746 -0.5709 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 2.0423 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 -0.0440 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 0.6968 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -0.4290 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 1.2598 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 0.5330 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8516 2.0713 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -1.9519 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 -1.7110 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 3.4462 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -0.7479 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 -1.8687 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 1.7197 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 -0.8475 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2147 -2.3987 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 -2.6891 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8304 -2.1892 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 -2.0686 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8862 3.4613 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 3.9530 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 4.0490 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 1.5091 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8758 2.1031 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 2.5179 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 2.6932 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 -3.0341 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1200 -1.7889 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0520 -2.9053 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3192 -3.1526 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 19 2 0 0 0 0
8 24 1 0 0 0 0
8 38 1 0 0 0 0
9 26 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 2 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 24 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 24 2 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
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 8,10-dichloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
4.2 InChl
InChI=1S/C18H14Cl2O7/c1-5-9-16(11(20)13(22)10(5)19)26-14-6(2)8(17(23)25-4)12(21)7(3)15(14)27-18(9)24/h21-22H,1-4H3
4.3 InChlKey
RCLFRVZNHRFQGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C(=C1Cl)O)Cl)OC3=C(C(=C(C(=C3C)C(=O)OC)O)C)OC2=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
