3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-0.0073 2.1345 -1.5438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 2.9019 -1.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 2.0974 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 0.8232 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 -4.1996 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 -1.1744 -1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 -2.3296 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 -1.9629 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 -1.9183 0.7643 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2421 -1.7561 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 -0.3377 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 -0.8987 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 0.5423 1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 0.9597 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 0.5271 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6456 1.7502 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 0.9346 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8838 -1.3831 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 1.5403 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 2.1344 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 1.7291 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -3.1132 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 -0.6625 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7357 1.4970 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 0.5888 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2105 -2.9122 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0918 1.2660 -2.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 -2.4417 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 4.3158 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9754 1.2250 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 -2.1456 -1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 0.2683 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1785 -2.9211 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 -2.1862 2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 -2.3652 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 0.1438 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 -0.4067 3.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6275 -1.1251 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6159 0.6157 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -2.4626 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 2.5605 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 2.3831 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 -3.8676 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -2.1846 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 1.7381 -3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 1.1044 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 0.3064 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 4.6247 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 4.7870 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 4.6461 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9535 1.6864 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 0.2629 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8323 1.0738 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5170 -1.8043 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8738 -3.0521 -2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -1.3564 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3853 -0.8170 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1810 0.7345 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6030 0.4601 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 21 1 0 0 0 0
3 30 1 0 0 0 0
4 25 1 0 0 0 0
4 32 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-oxo-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide
4.2 InChl
InChI=1S/C24H27NO7/c1-13(26)10-21(28)25-17-8-6-14-11-20(30-3)23(31-4)24(32-5)22(14)15-7-9-19(29-2)18(27)12-16(15)17/h7,9,11-12,17H,6,8,10H2,1-5H3,(H,25,28)/t17-/m0/s1
4.3 InChlKey
GDIQBIGGQLDOAP-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(=O)CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
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
