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
-1.3159 1.5414 0.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 2.3937 -0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2206 2.2210 -1.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4035 -0.4600 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5140 0.3321 1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2394 -1.6782 0.7438 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6745 -1.0432 -0.5088 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5549 -0.2317 -1.2733 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8048 -0.0180 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 1.3142 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1664 1.1753 -1.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1309 -2.2592 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1080 -0.7781 1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 -2.8155 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4293 0.5583 1.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8035 -3.1543 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 -0.1273 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 0.3392 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 -0.4162 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 0.5133 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1706 -0.2329 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 0.2218 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 2.7037 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2504 -0.0992 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -0.6559 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -0.0146 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 -0.2229 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 1.2047 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 -2.7891 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 -2.0056 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 -1.2990 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -0.5687 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 -2.5922 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 -3.6613 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 1.0007 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8725 -2.9177 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 -4.2124 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 2.0393 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 -0.7607 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 0.8541 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 3.4412 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 3.1605 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1925 1.8286 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -0.9680 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9157 0.7127 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
4.2 InChl
InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14-,15+,16-,17-,18+/m0/s1
4.3 InChlKey
KYTDBKDWDOVRLJ-FLXSYLCISA-N
4.4 Canonical SMILES
COC12CC34CCCN3CC(O1)C5=CC6=C(C=C5C4C2O)OCO6
4.5 lsomeric SMILES
CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)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
