3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-1.3183 1.1162 0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 3.2583 1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8508 -0.6841 0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 1.3642 -1.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1086 0.3465 2.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4163 0.5059 -0.4013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -0.1511 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8809 1.3359 0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 3.7405 -0.3134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2316 2.5544 0.6206 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1018 3.9446 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 3.5699 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 2.3777 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5190 5.1737 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 0.3348 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 0.9139 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 1.0308 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 1.2348 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 0.5079 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 0.3898 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9715 0.1850 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2600 0.3034 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 0.6803 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 -1.7970 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4168 1.1753 -1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9145 -2.8187 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1231 1.5860 -2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2778 -2.7642 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 -3.8226 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8722 -0.7663 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8486 -3.7137 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6933 -4.7721 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 -4.7175 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3089 -1.8305 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9008 -1.0007 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7739 -3.1289 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3658 -2.2992 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8023 -3.3633 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1271 4.6456 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5928 2.7793 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 3.0685 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4922 4.0472 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 2.7448 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 3.3797 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0866 4.4792 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 1.1671 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0120 6.0715 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 5.0581 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5982 5.3322 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 1.6419 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 0.1381 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 -0.2239 2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 -2.2346 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0373 -1.4574 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 0.9941 -3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2074 1.4520 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 2.6429 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9050 -1.9856 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 -3.8742 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9099 -3.6710 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 -5.5535 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5009 -5.4565 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5194 -1.6767 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3429 -0.1758 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3382 -3.9571 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1666 -2.4819 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1650 -4.3741 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 15 2 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
7 22 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 58 1 0 0 0 0
29 32 2 0 0 0 0
29 59 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 36 1 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 38 2 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methyl-4-oxo-3-phenoxychromen-7-yl) (2R,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
4.2 InChl
InChI=1S/C30H29NO7/c1-4-19(2)26(31-30(34)35-18-21-11-7-5-8-12-21)29(33)38-23-15-16-24-25(17-23)36-20(3)28(27(24)32)37-22-13-9-6-10-14-22/h5-17,19,26H,4,18H2,1-3H3,(H,31,34)/t19-,26+/m0/s1
4.3 InChlKey
BPGMOGYFTHUTSN-AFMDSPMNSA-N
4.4 Canonical SMILES
CC[C@H](C)[C@H](C(=O)OC1=CC2=C(C=C1)C(=O)C(=C(O2)C)OC3=CC=CC=C3)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
