3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.0394 2.8857 0.0623 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -0.1413 1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5424 0.1250 -1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 -0.4077 1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 0.2328 -0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 -0.9446 0.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1023 0.1143 0.0580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9821 1.1349 -0.2985 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5203 1.3354 -0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9672 0.5043 1.0730 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5710 0.1980 0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3717 -0.6701 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 -1.0147 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6461 -0.3236 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 -2.1409 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -0.3062 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0741 -1.3727 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6777 0.7913 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 -0.7490 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 2.0268 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 1.3460 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0765 1.2300 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 1.0830 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 -1.0042 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 -1.9538 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3247 -2.3777 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0633 -2.3915 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 -2.7892 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 -0.8872 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0078 0.7522 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1129 -0.4656 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3205 -2.1649 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -0.9361 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0160 -1.8490 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 1.5360 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6474 0.4041 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8038 1.3151 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 14 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 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5R,6S,6aS)-6-chloro-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
4.2 InChl
InChI=1S/C12H19ClO5/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1
4.3 InChlKey
VCDDIVCAQXJYLP-JDDHQFAOSA-N
4.4 Canonical SMILES
CC1(OCC(O1)C2C(C3C(O2)OC(O3)(C)C)Cl)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)Cl)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
