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
-3.0137 -0.2636 1.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.5780 -0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 2.6099 -1.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 0.2896 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -0.6465 2.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 2.1734 -1.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 1.4272 -0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 2.4505 -0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8480 3.6633 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0103 -1.5224 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 -0.9891 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 -1.4361 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 3.3707 1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1844 -1.9928 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 -0.3769 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 1.9217 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 0.0683 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7294 -1.0679 -1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 0.1526 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3044 -0.7648 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2309 -0.9200 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -2.1279 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4356 -0.5429 -1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 4.6049 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1197 -0.7495 1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3154 -0.0931 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0232 1.3738 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0931 0.2480 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2887 0.9043 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1776 1.0748 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0218 0.1100 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5549 -1.1155 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1429 -1.0116 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4624 -2.3585 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6386 -2.1507 1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9580 -3.4976 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5461 -3.3937 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 2.7737 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 4.4605 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 4.0572 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0379 2.5654 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 3.0342 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2636 -2.5497 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4105 -2.7489 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 -1.5387 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 0.6244 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 0.7058 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8912 -3.0303 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 -1.4124 -3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5227 -2.4131 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 -0.6182 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 5.4246 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 4.9483 2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 4.3784 3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0671 -1.3858 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6417 -0.2110 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7853 0.3808 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3560 1.5470 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9357 1.8511 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6029 0.9917 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1028 0.0023 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2189 -0.0490 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0046 -2.4526 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0960 -2.0700 2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8855 -4.4655 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9318 -4.2806 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 20 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 24 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 23 2 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-benzyl-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
4.2 InChl
InChI=1S/C30H29NO6/c1-3-10-26(31-30(34)35-19-22-13-8-5-9-14-22)29(33)36-23-15-16-24-20(2)25(28(32)37-27(24)18-23)17-21-11-6-4-7-12-21/h4-9,11-16,18,26H,3,10,17,19H2,1-2H3,(H,31,34)/t26-/m1/s1
4.3 InChlKey
MTEOPRSQGHOBCT-AREMUKBSSA-N
4.4 Canonical SMILES
CCC[C@H](C(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)CC3=CC=CC=C3)C)NC(=O)OCC4=CC=CC=C4
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
