3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
5.5990 1.4912 -0.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1860 0.3487 -1.5513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 2.2634 0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5527 -0.8388 1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 2.6185 0.8396 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 -1.0916 -0.4008 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5647 -0.7441 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 -2.1118 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5125 -2.1721 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4082 -0.9607 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3288 0.3519 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7624 0.3816 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3036 -0.3538 -0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2552 -0.2497 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7620 -0.7608 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4536 0.3945 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 1.1245 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5033 0.7034 -1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3438 -1.5274 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 -0.8074 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 0.0183 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0328 1.3851 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 1.9849 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5430 -0.4942 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 0.3688 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 -0.0142 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 -0.3674 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 -0.7809 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 1.8268 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -1.9869 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2692 -2.3794 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 -2.8462 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3572 -2.2021 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0235 -3.1016 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6035 -0.9607 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3786 -1.0616 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2774 1.2094 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8595 0.5269 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0488 0.3632 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9602 -1.6858 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0778 -0.9082 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4662 0.1637 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5083 1.2493 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5230 1.7579 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7300 0.0949 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5271 -2.1929 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4596 -2.1034 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 -1.8779 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3352 3.0505 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 -0.8515 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 0.7929 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 -1.0051 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8751 0.4922 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 -1.1933 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 -2.3283 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -2.5149 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 -2.3164 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 28 2 0 0 0 0
5 29 2 0 0 0 0
6 19 1 0 0 0 0
6 28 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
4.2 InChl
InChI=1S/C24H27NO5/c1-14-16(8-9-23(26)25-13-15-5-4-10-28-15)24(27)30-21-12-22-19(11-18(14)21)17-6-2-3-7-20(17)29-22/h11-12,15H,2-10,13H2,1H3,(H,25,26)/t15-/m0/s1
4.3 InChlKey
NPHXXCOAVCZYMU-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC3=C(C=C12)C4=C(O3)CCCC4)CCC(=O)NC[C@@H]5CCCO5
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
