3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.4502 -2.9483 -0.5177 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 -1.3861 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 -1.4171 1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 1.9529 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 0.1201 -0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 2.7567 0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -0.9787 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -0.4149 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9518 -0.3264 -1.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2528 0.4762 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 0.8817 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2220 -0.8312 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0583 0.2220 -2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 0.6211 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 -0.7114 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 -0.0349 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 -0.6786 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 1.4502 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -1.2854 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 0.8838 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 -0.4741 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -0.6661 3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 3.6984 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 -0.9098 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2103 -1.3541 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 0.3867 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 1.5395 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7640 1.2595 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 -0.3783 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 0.1976 -3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2320 -1.0120 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0371 1.4968 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3625 -0.9931 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0484 -0.8557 3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 0.4085 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9913 3.4621 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 3.7052 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 4.6918 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 0.1337 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7825 -1.4087 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 -1.4160 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 16 2 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
4.2 InChl
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
4.3 InChlKey
DDUHZTYCFQRHIY-RBHXEPJQSA-N
4.4 Canonical SMILES
CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
4.5 lsomeric SMILES
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
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
