3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-0.6291 -3.0612 0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2546 -2.2977 -0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 2.9624 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 0.0524 2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7267 2.8994 0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5449 -3.4082 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 0.3833 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 0.4605 -1.1150 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6266 0.8307 0.0721 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5252 -1.0636 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 1.2464 -2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1113 -0.7889 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -0.8308 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 -1.1731 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 -0.3167 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0605 -0.3877 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 -0.5751 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 -2.1911 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 0.0281 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 -0.0136 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0038 -1.9374 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2640 -0.0855 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4642 -1.5163 -2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6883 2.3208 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 -2.7915 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 -2.6234 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 -1.1688 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 1.1704 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7943 1.2426 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4149 -1.3399 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7459 2.1045 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3598 1.6761 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2614 3.3964 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8753 2.9680 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8261 3.8282 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5745 0.7413 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0023 0.3307 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8090 -1.5783 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5124 -1.3993 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 0.9433 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1737 2.3242 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9652 1.0903 -3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 -1.6098 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0314 0.0243 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 0.4012 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6414 0.4520 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1904 -1.2232 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 1.0511 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4809 -1.1482 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5021 -2.6101 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1252 -1.1718 -3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -3.8514 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 1.5051 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 1.4767 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 1.7246 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6352 -2.3812 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0888 -1.0438 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6391 -0.7246 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3089 1.7840 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 1.0187 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 3.9166 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2231 4.0662 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3151 3.3045 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2275 4.8341 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 61 1 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 9 1 0 0 0 0
7 19 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 11 1 0 0 0 0
8 36 1 0 0 0 0
9 24 1 0 0 0 0
9 37 1 0 0 0 0
10 23 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 16 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 18 1 0 0 0 0
13 20 2 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 25 2 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
22 27 2 0 0 0 0
22 29 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
27 30 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 35 2 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
35 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C28H29NO6/c1-5-15(2)26(27(31)32)29-24(30)12-11-19-16(3)20-13-21-23(14-22(20)35-28(19)33)34-17(4)25(21)18-9-7-6-8-10-18/h6-10,13-15,26H,5,11-12H2,1-4H3,(H,29,30)(H,31,32)/t15-,26+/m1/s1
4.3 InChlKey
YVIZJMFPEQMUCW-WZQKQDCOSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)O)NC(=O)CCC1=C(C2=CC3=C(C=C2OC1=O)OC(=C3C4=CC=CC=C4)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
