3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.8177 0.2409 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3038 2.0379 -1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 2.4384 1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 -2.6360 -0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 0.3745 -0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 -3.9800 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4421 -0.4816 0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1038 1.8026 -0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5256 0.4509 -0.7405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5685 1.6404 1.0227 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8332 -1.8147 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2148 2.6288 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -2.6639 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -3.9828 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5728 1.9566 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 4.1258 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 1.2378 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 -4.7917 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -4.5744 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 1.1132 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4716 1.9462 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 0.1663 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 1.8308 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 0.0508 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6410 0.8831 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -0.6464 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 2.6866 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 0.2045 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 1.9615 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1318 -1.6870 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 -2.3868 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 -2.6633 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 2.3651 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9615 2.0658 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4936 0.8824 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3272 4.6008 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 4.3233 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9898 4.6164 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 2.2891 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 0.9623 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7201 -5.8212 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 -4.8037 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 -4.3516 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 -3.9852 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 -4.5697 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -5.5981 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 2.6860 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6211 -0.4888 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 2.4782 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9094 -0.6876 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6469 0.7929 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 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
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
4.2 InChl
InChI=1S/C19H26O6/c1-18(2)21-11-13(23-18)14-15(20-10-12-8-6-5-7-9-12)16-17(22-14)25-19(3,4)24-16/h5-9,13-17H,10-11H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
ZHFVGOMEUGAIJX-NQNKBUKLSA-N
4.4 Canonical SMILES
CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)OCC4=CC=CC=C4)C
4.5 lsomeric SMILES
CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC4=CC=CC=C4)C
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
