3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 47 0 1 0 0 0 0 0999 V2000
0.5694 -0.9191 -2.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 2.0357 -2.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 3.0863 0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 0.2215 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -1.0187 -0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 -1.4852 0.6006 N 0 0 1 0 0 0 0 0 0 0 0 0
2.0722 -0.0204 0.4528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8719 0.2801 -1.0368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9026 0.8336 1.0345 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7535 -0.7495 -1.3336 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5251 1.7809 -1.1275 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1445 2.1797 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4472 0.3239 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -1.9997 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 0.2890 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -0.4377 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2297 -2.0428 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8655 -0.9506 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 0.5458 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 -0.9132 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8108 0.0675 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 -0.6384 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8823 -0.4687 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7572 0.0636 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 0.9235 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 2.3598 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 2.6781 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4398 1.1628 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1673 0.5468 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 -2.7908 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -2.4258 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 -2.2074 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 -2.9862 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 -1.0501 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 -0.9599 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -1.1486 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 1.1084 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 -1.4892 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 1.6972 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 3.2410 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3870 -1.2850 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6394 0.2342 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 36 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,8R,9R,10R,11S,12S)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol
4.2 InChl
InChI=1S/C17H19NO5/c19-13-12-8-4-10-11(23-7-22-10)5-9(8)17(21)6-18-3-1-2-16(12,18)15(17)14(13)20/h4-5,12-15,19-21H,1-3,6-7H2/t12-,13+,14+,15+,16-,17-/m1/s1
4.3 InChlKey
HZSAQOVOGNCGNL-UTQGOSHXSA-N
4.4 Canonical SMILES
C1CC23C4C(C(C2C(CN3C1)(C5=CC6=C(C=C45)OCO6)O)O)O
4.5 lsomeric SMILES
C1C[C@@]23[C@H]4[C@@H]([C@@H]([C@@H]2[C@@](CN3C1)(C5=CC6=C(C=C45)OCO6)O)O)O
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
