3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.9957 -0.6181 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -0.1551 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 2.5707 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 -2.4580 -0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 0.7594 -0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2439 -2.0513 0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3224 2.6995 0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 3.7714 0.1029 N 0 3 0 0 0 0 0 0 0 0 0 0
2.0243 4.7609 -0.3527 N 0 5 0 0 0 0 0 0 0 0 0 0
-1.2403 0.2153 -0.6323 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6965 1.4387 0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2741 -0.9547 -0.4678 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7509 1.7164 -0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6164 0.4494 -0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8507 -2.1744 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 -1.3224 -0.7665 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3407 -1.6800 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 2.5617 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 0.0625 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3487 -2.2544 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 -1.4363 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2733 3.9443 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 -1.3277 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 0.7424 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 -2.5850 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 -1.7666 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7886 -2.3410 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0958 -2.0382 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 0.0320 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 4.2676 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1669 -1.3583 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2114 -3.4709 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 0.4757 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 1.2609 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -1.2068 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 2.1189 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 0.1341 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 -2.0254 -2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 -3.0484 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 -1.0818 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4424 1.8945 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 2.2485 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1917 -2.4511 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 -1.0024 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 4.7267 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -1.8771 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 1.8252 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3573 -3.0328 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9477 -1.5797 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7412 -2.5990 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0577 -3.1156 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9653 0.5671 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 5.2922 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1376 3.5255 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1453 -3.8591 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1858 -3.7693 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3930 -3.9144 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
21 44 1 0 0 0 0
22 30 2 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
23 46 1 0 0 0 0
24 29 2 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
M CHG 2 8 1 9 -1
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6S,7R,8R,8aS)-7-azido-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
4.2 InChl
InChI=1S/C23H25N3O6/c1-3-13-28-21-19(25-26-24)23(30-17-11-9-16(27-2)10-12-17)31-18-14-29-22(32-20(18)21)15-7-5-4-6-8-15/h3-12,18-23H,1,13-14H2,2H3/t18-,19-,20-,21-,22?,23-/m1/s1
4.3 InChlKey
TYEQNJAZZVSANI-NUVHBUHMSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)C4=CC=CC=C4)OCC=C)N=[N+]=[N-]
4.5 lsomeric SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)COC(O3)C4=CC=CC=C4)OCC=C)N=[N+]=[N-]
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
