3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
1.2187 -1.0258 0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 -0.7451 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 0.5727 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 1.7355 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 1.3613 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3308 0.0211 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 -1.8996 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 -0.7698 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 -0.3165 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 2.3714 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 0.7239 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 2.0569 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5147 -1.6484 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 0.4132 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 -1.9405 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8073 -0.9102 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 0.7784 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 0.4932 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 2.0222 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 2.6014 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 -2.8642 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4622 -1.7888 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -1.9540 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 -0.5838 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 -1.7419 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 -0.0281 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 3.4151 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 2.8689 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8174 -2.4815 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 1.2045 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 -2.9732 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 -1.1348 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethyl-3,4-dihydrobenzo[h]chromene
4.2 InChl
InChI=1S/C15H16O/c1-15(2)10-9-12-8-7-11-5-3-4-6-13(11)14(12)16-15/h3-8H,9-10H2,1-2H3
4.3 InChlKey
HYUYQZUDUFSJRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C3=CC=CC=C3C=C2)C
4.5 lsomeric SMILES
-
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
