3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
4.1568 1.3836 0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 -0.9621 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 2.5244 0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 -1.9688 0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 -0.6146 -2.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 -2.2487 -1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -1.0979 -0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 3.5487 -0.5670 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5966 -2.1139 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8851 -1.4858 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 -0.9755 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7325 0.0305 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 0.1872 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 -1.0406 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 0.1576 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 1.4624 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -2.2211 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9233 -0.7606 -1.7065 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4450 0.5707 -2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0997 0.2031 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 1.7742 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -0.9812 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -2.1892 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 2.3029 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 3.4155 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 -0.7753 -1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 2.5615 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2778 -2.6967 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1963 1.9406 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 4.1870 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7321 -1.8133 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4404 -1.9526 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 -2.7628 2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -4.1005 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 2.7029 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0353 3.8085 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2933 -2.9636 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7287 -2.4519 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7752 -1.8643 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9950 -1.7365 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1484 0.5578 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2268 0.3869 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -3.1756 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 -1.5581 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 0.5060 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0130 0.7357 -3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 1.1470 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 -3.1147 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 2.5091 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 -0.7831 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 4.2707 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 1.0863 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 5.0478 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3880 -0.8788 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4972 -2.0604 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3975 -2.3245 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5238 -1.7554 3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 -3.2545 3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 -3.3070 2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2472 -4.1557 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 -4.5260 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8963 -4.7684 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6833 2.4285 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 4.3866 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 16 2 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 26 2 0 0 0 0
6 31 2 0 0 0 0
7 18 1 0 0 0 0
7 31 1 0 0 0 0
7 50 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
17 23 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 27 2 0 0 0 0
22 23 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 30 2 0 0 0 0
27 49 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
29 52 1 0 0 0 0
30 36 1 0 0 0 0
30 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C28H28N2O6/c1-28(2,3)36-27(33)30-23(13-16-15-29-22-10-5-4-7-18(16)22)26(32)34-17-11-12-20-19-8-6-9-21(19)25(31)35-24(20)14-17/h4-5,7,10-12,14-15,23,29H,6,8-9,13H2,1-3H3,(H,30,33)/t23-/m0/s1
4.3 InChlKey
MTEONFRRJIZFDJ-QHCPKHFHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC3=CC4=C(C=C3)C5=C(CCC5)C(=O)O4
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
