3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
3.4232 0.3221 -0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3643 1.1356 1.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 0.8531 0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -3.3916 1.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 0.0215 -1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 -1.3320 0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 1.4202 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 -0.3703 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 -0.4938 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 0.7025 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 -2.2229 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 -3.1437 0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5903 -1.2335 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2330 -2.5734 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 -1.4872 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 1.7075 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 2.6574 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -2.3513 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 2.1524 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 2.0689 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5783 3.1008 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 2.5954 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 -0.1374 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3391 1.5514 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9782 0.3193 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 -4.1147 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 -1.1139 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -3.2681 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 -2.4361 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 -1.5898 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4802 1.9249 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4238 2.5445 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7187 0.8337 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 2.9418 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 2.4680 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 3.5059 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 -3.1173 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 -1.3377 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 1.4881 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8322 3.0723 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 1.6213 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 3.1249 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 2.7588 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 4.1218 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 2.1168 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 3.6724 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 2.3949 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 -4.0049 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 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 19 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 48 1 0 0 0 0
5 23 2 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
6 38 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]carbamate
4.2 InChl
InChI=1S/C17H25NO5/c1-16(2,3)23-15(20)18-9-13(19)11-6-7-14-12(8-11)10-21-17(4,5)22-14/h6-8,13,19H,9-10H2,1-5H3,(H,18,20)/t13-/m0/s1
4.3 InChlKey
XBKHRWZUBFHWJU-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1(OCC2=C(O1)C=CC(=C2)C(CNC(=O)OC(C)(C)C)O)C
4.5 lsomeric SMILES
CC1(OCC2=C(O1)C=CC(=C2)[C@H](CNC(=O)OC(C)(C)C)O)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
