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
2.3087 -3.0113 -0.6187 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 -1.3969 -0.3626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 -1.1647 2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 2.0204 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 0.1844 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7657 2.8152 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5476 -1.0184 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 -0.4022 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1719 -0.4429 -1.5514 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4501 0.3888 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 0.9196 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -0.6877 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 -0.0298 -2.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 0.6425 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 -0.7183 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 0.0110 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 -0.5199 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8959 1.4807 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -1.3134 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 0.8929 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 -0.4941 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -0.2941 3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9676 3.5835 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 -1.4452 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 -1.4908 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 0.2122 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 1.4612 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 1.0160 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 -0.1432 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5115 -0.6556 -2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 -0.7597 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 1.4612 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 -0.5490 3.9522 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7290 -0.4300 3.6308 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5796 0.7571 2.9156 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5459 3.5441 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 3.2853 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 4.6267 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 -1.9063 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 -2.1841 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 -0.5873 1.5157 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
M ISO 3 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(trideuteriomethoxy)spiro[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/i4D3
4.3 InChlKey
DDUHZTYCFQRHIY-BCBJJHLGSA-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
[2H]C([2H])([2H])OC1=CC(=O)C[C@H]([C@@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)C
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
