3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
2.2823 3.2862 -0.1487 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 1.4139 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5085 0.5711 -2.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 -2.0909 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 -0.6270 0.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3070 -2.6079 0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 1.5051 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 0.3321 0.1666 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8173 0.5182 1.5202 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0240 -0.4225 1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 -0.9324 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 0.2787 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 1.9736 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 -0.5207 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 0.8536 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 -0.3545 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 -0.0165 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 -1.2568 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 1.5699 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5071 -0.5459 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5043 0.8577 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6767 -0.5214 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 -3.2634 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 0.2674 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 -0.1714 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6957 -1.4621 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 2.3438 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3828 2.6390 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 2.0625 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0092 -0.0180 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -1.0345 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 -1.4743 -2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 -0.5768 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -0.3603 -3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 0.8536 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3840 -4.3382 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 -2.9747 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 -3.1022 -0.6069 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 35 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 24 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,5'S)-7-chloro-6-hydroxy-3',4-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
4.2 InChl
InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-10(21-2)6-9(19)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3/t7-,16-/m0/s1
4.3 InChlKey
SYNGDIBHUPXIQA-GYKQLYQFSA-N
4.4 Canonical SMILES
C[C@H]1CC(=O)C=C([C@]12C(=O)C3=C(C=C(C(=C3O2)Cl)O)OC)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
