3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.3191 -0.0639 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 -2.1354 0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 0.0531 0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 2.6986 -1.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6067 2.8590 0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 1.5337 0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5499 -2.4676 -0.5062 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.6700 -0.5881 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5903 -1.2273 -0.3215 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8769 -1.1473 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 0.5485 -0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1386 -0.5186 0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6589 -0.6439 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8566 -1.8728 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 1.6262 -0.9956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7495 -1.5912 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8377 0.2476 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0468 -1.0011 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2995 2.1596 -0.3916 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7831 -0.4644 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 1.0024 -0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9919 0.8558 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9711 -0.5234 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2048 1.5447 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 -1.2137 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 0.8543 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -0.5249 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 1.0288 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 -1.0002 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 -0.0839 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 -1.5048 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2173 -2.7947 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 -2.1866 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 1.2083 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 -1.2070 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 -2.4027 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3870 0.5415 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 1.1712 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7029 -0.1625 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7383 -1.5850 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 2.8902 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5753 0.2231 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2729 -1.2958 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 0.5177 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 3.3634 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 2.2035 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 -1.1115 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 2.6191 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 -2.2886 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 1.4238 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 45 1 0 0 0 0
5 19 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 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
13 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 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 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6S,7S,8R,8aS)-6-(4-nitrophenoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-7,8-diol
4.2 InChl
InChI=1S/C18H23NO8/c20-14-15(21)17(25-12-6-4-11(5-7-12)19(22)23)26-13-10-24-18(27-16(13)14)8-2-1-3-9-18/h4-7,13-17,20-21H,1-3,8-10H2/t13-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
ISZQEKQIBZZACU-NQNKBUKLSA-N
4.4 Canonical SMILES
C1CCC2(CC1)OCC3C(O2)C(C(C(O3)OC4=CC=C(C=C4)[N+](=O)[O-])O)O
4.5 lsomeric SMILES
C1CCC2(CC1)OC[C@@H]3[C@@H](O2)[C@@H]([C@@H]([C@@H](O3)OC4=CC=C(C=C4)[N+](=O)[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
