3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
2.3541 2.7938 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 -0.0007 1.3026 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8419 -1.2198 -1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 1.3521 1.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5084 -2.7783 -0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2051 -1.3494 1.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 0.1461 -0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9168 -1.9949 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 -2.2701 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9636 -1.0752 0.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6123 -3.1426 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 -2.9324 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 0.8604 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 2.4344 -0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2904 0.1538 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 0.7595 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 1.3958 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 1.2704 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 -0.6019 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 2.1590 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 -1.7917 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 -1.4230 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 1.6314 -1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 2.2756 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 -0.6947 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5089 3.6501 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 0.3418 -2.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 1.2600 2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 -0.7902 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 0.5757 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4229 -1.5675 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8550 1.1643 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5987 -0.9788 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8148 0.3871 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 -2.9523 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6176 -1.5368 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -1.3158 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6716 -0.7799 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 -4.1316 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 -2.6773 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 -3.2782 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 -3.8006 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -3.2787 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 -2.2279 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0812 0.1610 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 2.1597 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 -1.6161 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0745 -2.4235 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 1.7534 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 2.8807 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4919 3.4192 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 4.4766 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 4.0096 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 -0.0843 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7791 1.4080 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -0.1178 -3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0601 1.3513 2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 2.0366 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 0.2857 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4300 -1.6982 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 1.2070 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2688 -2.6329 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 2.2270 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3465 -1.5839 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7308 0.8452 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 60 1 0 0 0 0
4 18 2 0 0 0 0
5 21 2 0 0 0 0
6 25 2 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
10 21 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 46 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
22 29 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 62 1 0 0 0 0
32 34 2 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C27H31NO6/c1-15(2)13-22(26(30)31)28-25(29)18(5)33-23-12-11-20-16(3)21(14-19-9-7-6-8-10-19)27(32)34-24(20)17(23)4/h6-12,15,18,22H,13-14H2,1-5H3,(H,28,29)(H,30,31)/t18-,22-/m0/s1
4.3 InChlKey
DNVOAQWTBSZZLD-AVRDEDQJSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)O[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)CC3=CC=CC=C3
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
