3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
3.9311 -2.1026 -0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 -0.8229 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 1.8862 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5211 -0.5659 2.4208 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1064 -2.5173 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8333 3.1984 -1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 -1.1802 0.4134 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 3.5581 0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3508 0.4012 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -0.8536 1.6494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1868 1.6659 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 2.1763 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5408 3.3639 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 2.5373 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 -2.9140 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 -0.7385 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 1.7407 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 4.1407 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 -0.3554 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2839 -0.5315 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6335 -1.5509 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5396 -1.9842 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2710 -2.3007 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 -2.9214 -2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7994 -4.3278 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 0.5988 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4993 -0.7242 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 2.5073 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 3.6886 -1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1650 -1.8562 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 0.5202 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 -1.7757 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 -1.8704 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2078 0.8809 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3570 2.0827 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1020 -3.0539 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 0.5522 3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4188 0.2404 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 -1.7032 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 2.5239 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 -0.7890 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 4.3411 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7929 0.8263 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 5.0605 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4903 -1.3444 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1580 -2.4291 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3153 -1.2171 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2637 -2.4658 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2138 -2.7308 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5065 -1.9024 -3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 -3.3174 -3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 -3.5245 -2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8562 -4.4453 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 -4.6591 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 -5.0354 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9226 2.1765 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7045 -0.9896 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3373 -2.0654 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9093 4.2687 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 1.4202 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 -2.6991 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -2.8465 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2690 1.0463 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9639 -2.8677 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4748 -3.2603 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5862 -3.9495 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 22 2 0 0 0 0
6 35 2 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 42 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 16 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 40 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
17 28 1 0 0 0 0
17 43 1 0 0 0 0
18 29 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 34 2 0 0 0 0
20 26 2 0 0 0 0
20 32 1 0 0 0 0
21 30 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 31 1 0 0 0 0
27 31 2 0 0 0 0
27 33 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 59 1 0 0 0 0
30 36 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-oxo-4-propylchromen-7-yl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C28H30N2O6/c1-5-8-17-14-25(31)35-24-15-19(11-12-21(17)24)34-26(32)23(30-27(33)36-28(2,3)4)13-18-16-29-22-10-7-6-9-20(18)22/h6-7,9-12,14-16,23,29H,5,8,13H2,1-4H3,(H,30,33)/t23-/m0/s1
4.3 InChlKey
SIHHJWBOWAQHNU-QHCPKHFHSA-N
4.4 Canonical SMILES
CCCC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC(C)(C)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
