3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-1.7765 3.0339 -1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 2.3336 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 -0.9489 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 0.7529 0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8587 2.8700 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7255 -4.0518 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5026 -3.4583 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5426 1.0772 0.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 1.7283 -0.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8944 1.1778 -0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7088 1.7803 0.7842 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6556 0.3485 1.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5804 1.1309 1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1009 3.3898 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9542 3.6157 -1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 4.6474 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 -1.8377 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 1.6813 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 -3.1892 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 1.2421 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 0.1040 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 -5.3865 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 -0.1957 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 -0.6547 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -6.2117 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6159 -1.2538 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0816 -1.7129 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8032 -2.0123 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 1.1204 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 0.6369 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4738 2.8132 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 0.2798 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0066 0.4988 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 1.9255 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 0.0719 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 4.4149 -2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 3.8626 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 2.7100 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 4.9490 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 5.4772 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 4.4720 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 -1.4777 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8865 -1.9462 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 2.0234 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 1.6859 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 -5.8233 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 -5.3668 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 0.3866 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -0.4324 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 -7.2404 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -5.7769 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2175 -6.2260 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1773 -1.4875 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 -2.3041 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5106 -2.8364 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 19 2 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
4.2 InChl
InChI=1S/C20H27NO7/c1-4-24-16(22)12-25-15-10-14(17-18(15)28-20(2,3)27-17)21-19(23)26-11-13-8-6-5-7-9-13/h5-9,14-15,17-18H,4,10-12H2,1-3H3,(H,21,23)/t14-,15+,17+,18-/m1/s1
4.3 InChlKey
LMOJGNUNTMQCBQ-MXSMSXNCSA-N
4.4 Canonical SMILES
CCOC(=O)COC1CC(C2C1OC(O2)(C)C)NC(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CCOC(=O)CO[C@H]1C[C@H]([C@H]2[C@@H]1OC(O2)(C)C)NC(=O)OCC3=CC=CC=C3
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
