3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
2.7835 1.6780 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 2.6867 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 3.1045 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 -0.5009 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1084 -1.8638 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 -2.0419 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 0.5283 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 -0.8206 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 0.4786 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 0.0511 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 1.3888 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -0.4285 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 0.4423 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 2.2892 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 0.0177 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 1.7709 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -1.4014 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 -2.2843 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4794 0.9115 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -3.7183 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 2.3136 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6243 -4.6016 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4714 -2.6281 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0702 -2.0093 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 -2.1983 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9903 -2.9437 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 -0.6953 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4778 -1.0044 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3996 1.3477 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 0.4886 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 -1.4730 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 3.3229 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 -1.4179 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 -1.8180 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1342 -2.2879 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 -1.8830 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5134 0.6271 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2230 -3.7254 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 -4.1389 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -5.6222 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 -4.2267 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 -4.6419 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-butyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
4.2 InChl
InChI=1S/C19H20O3/c1-2-3-6-12-9-19(20)22-17-11-18-15(10-14(12)17)13-7-4-5-8-16(13)21-18/h9-11H,2-8H2,1H3
4.3 InChlKey
HSRRMBBRTGMPGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=CC(=O)OC2=CC3=C(C=C12)C4=C(O3)CCCC4
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
