3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
4.0646 -0.8386 -0.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 -0.3346 -0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 2.7320 0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 2.5565 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 0.5137 -0.3046 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 0.0745 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7840 -0.3185 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3041 -0.0690 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 -1.7129 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 -1.4600 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3963 1.5218 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7839 -1.8395 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8336 -1.6541 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3244 0.8365 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 -1.3785 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9564 -0.9702 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1728 0.1206 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8102 0.5287 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 1.6804 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0815 0.5179 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7055 -0.6732 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 0.5791 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9175 -3.1570 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 1.5428 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 -0.5557 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 -1.7796 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 0.9386 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 1.4099 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -1.7457 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 2.9342 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -0.3053 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3436 0.4137 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9400 0.6811 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3519 0.1172 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3363 -1.9192 2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7225 -2.4700 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9333 -1.4844 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3550 -2.2046 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 2.2065 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 1.8262 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1390 -2.8664 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4430 -1.1898 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8490 -1.2424 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4270 1.9161 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -1.8697 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9857 -1.8154 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3898 -1.1168 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9621 -1.4344 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 0.2732 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1765 0.5648 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7879 1.0049 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1318 0.9645 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5708 -3.6420 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3259 -3.3562 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9306 -3.6281 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -0.4281 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 -2.6932 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 -2.6032 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 2.9643 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 3.4526 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 3.5402 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 19 2 0 0 0 0
4 28 2 0 0 0 0
5 14 1 0 0 0 0
5 28 1 0 0 0 0
5 56 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 2 0 0 0 0
24 30 1 0 0 0 0
25 29 1 0 0 0 0
26 29 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-N-(4-methylcyclohexyl)-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
4.2 InChl
InChI=1S/C25H31NO4/c1-15-6-8-17(9-7-15)26-24(28)23-16(2)21-19(29-23)10-11-20-22(21)18(27)14-25(30-20)12-4-3-5-13-25/h10-11,15,17H,3-9,12-14H2,1-2H3,(H,26,28)
4.3 InChlKey
URSBTECZIKDJHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(CC1)NC(=O)C2=C(C3=C(O2)C=CC4=C3C(=O)CC5(O4)CCCCC5)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
