3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 1 0 0 0 0 0999 V2000
0.7596 3.7948 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 -2.5262 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6310 -1.5397 1.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5051 -1.8059 -0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7134 -0.9378 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -0.1852 -2.3242 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6391 1.7827 -0.8262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4571 0.9262 -1.5454 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1025 2.7884 0.0842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7209 0.9181 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 0.4577 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 2.0714 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 -1.1082 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 1.0020 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 -0.4474 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 -0.4841 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 1.4754 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 0.2684 -3.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 -1.1945 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 0.5459 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 -0.8962 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 -0.6372 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6569 -0.4008 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6858 0.6987 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 -2.7368 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2457 -1.8299 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 2.3655 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9718 1.5957 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 3.3217 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 2.8119 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1183 1.6288 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 -1.8215 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -1.7138 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 -0.8902 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 2.5333 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 0.7978 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 0.9294 -4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 -0.5862 -4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 0.9397 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 4.3889 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 1.1443 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 -3.1178 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9377 -3.4900 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 -2.8513 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 -1.5462 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 24 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,12R,13S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
4.2 InChl
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m1/s1
4.3 InChlKey
GHKISGDRQRSCII-ZMYBRWDISA-N
4.4 Canonical SMILES
CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
4.5 lsomeric SMILES
CN1CC2=C(C=CC3=C2OCO3)[C@H]4[C@@H]1C5=CC6=C(C=C5C[C@H]4O)OCO6
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
