3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.4115 -2.6048 0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -0.4266 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 2.7109 -1.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 1.4804 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 1.2671 -0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 0.1417 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9824 -0.7576 0.1525 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6679 -2.2503 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4865 -0.4284 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 1.7743 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 3.1540 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6338 -1.7446 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2714 2.6244 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 3.7993 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7259 -3.1086 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6510 -2.6655 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6439 0.3371 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 -2.2590 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -0.1826 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -1.4783 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 0.6171 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 0.2021 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -0.6019 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 1.0531 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 1.8016 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 3.0649 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9340 3.7288 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 4.5145 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2447 4.2832 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7295 -2.9499 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7471 -2.8850 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 -4.1749 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -3.7303 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 -2.1303 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 -2.4890 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 1.3498 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 0.5160 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0116 -3.2753 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0163 -1.8977 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 37 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 21 3 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile
4.2 InChl
InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1
4.3 InChlKey
TVZCRIROJQEVOT-CABCVRRESA-N
4.4 Canonical SMILES
CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C
4.5 lsomeric SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)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
