3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
1.6044 -1.4828 2.8028 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 -1.5804 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 0.0466 1.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 1.3426 1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 2.5018 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 1.0055 -0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 2.7622 -1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 -2.0035 -0.8360 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.0115 -0.7265 -0.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3018 -1.0108 0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1535 -0.5438 0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7338 -1.5410 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 -1.6278 1.2248 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1745 -2.0472 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 0.4211 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0120 -2.9325 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -0.6318 -0.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1641 0.2242 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 0.8572 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 1.6309 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 1.4239 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 0.7369 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1352 -2.7110 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4149 1.6022 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4297 0.3320 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 3.2263 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4245 0.7259 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 -2.5208 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 -0.8671 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 -2.6221 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -2.5842 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1987 -1.8462 -2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7848 0.1011 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 0.7335 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 -3.4638 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 -3.6803 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 -0.8778 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5347 -3.4381 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 -2.0583 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 -3.2676 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 2.6251 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4778 -1.3462 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1662 -0.3295 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4856 0.1673 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7409 1.3530 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 4.0747 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 3.6247 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 2.6141 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3361 1.1680 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -0.3509 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2586 1.1687 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 20 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
22 24 2 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4'S,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
4.2 InChl
InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1
4.3 InChlKey
FSXRARBVZZKCGJ-FMAJMWNWSA-N
4.4 Canonical SMILES
CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
4.5 lsomeric SMILES
CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)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
