3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.1235 -2.1062 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8865 -0.9094 -0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 1.9320 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 -0.1272 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 -1.8132 1.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 3.6578 -1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 0.1431 0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 -0.8435 -0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8326 -0.0023 -0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8625 -0.1663 0.8814 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0786 0.7550 0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6662 1.0987 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 -2.2090 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 -2.8286 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -3.0644 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1565 1.6314 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -0.7055 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9040 2.9279 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 -0.9006 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -0.1272 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7801 0.7302 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4866 -0.2743 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8749 1.4494 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5814 0.4452 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2755 1.3070 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9894 -0.9986 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 0.6839 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 -0.8229 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5792 0.1351 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 1.3619 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 1.9715 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7031 1.0139 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 -2.2111 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 -2.9022 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0501 -3.8229 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -4.0619 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2687 -3.1616 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 -2.6076 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1461 1.0813 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 1.0419 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9381 2.7436 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 3.5528 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 -1.1188 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 -1.8563 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2625 3.1150 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4752 0.8504 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9518 -0.9410 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4150 2.1209 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8931 0.3350 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1278 1.8672 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 17 2 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 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 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 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 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
4.2 InChl
InChI=1S/C18H25NO6/c1-18(2)24-15-13(10-14(16(15)25-18)22-9-8-20)19-17(21)23-11-12-6-4-3-5-7-12/h3-7,13-16,20H,8-11H2,1-2H3,(H,19,21)/t13-,14+,15+,16-/m1/s1
4.3 InChlKey
OCBUGPAQVZSMFX-FXUDXRNXSA-N
4.4 Canonical SMILES
CC1(OC2C(CC(C2O1)OCCO)NC(=O)OCC3=CC=CC=C3)C
4.5 lsomeric SMILES
CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)OCCO)NC(=O)OCC3=CC=CC=C3)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
