3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
1.5239 -1.8092 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 -1.5217 -2.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6371 -3.5584 -1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -0.1222 -0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 -5.0957 0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3061 -1.2943 -1.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -4.8598 -2.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -4.5694 2.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -2.3277 3.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1981 -0.3184 1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 1.3841 -2.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7976 -1.6240 2.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7058 1.3716 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 0.5088 -0.8711 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4043 4.0019 0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4463 0.4951 3.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 -1.7855 -1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2917 -3.2881 -0.9454 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0838 -3.6794 0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5709 -1.4820 -0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0633 -0.8801 -0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7316 -3.1960 1.0553 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0241 2.8967 -0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4020 1.4204 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -4.1558 -1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 3.1132 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6807 -3.2819 2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 3.8313 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7784 2.6952 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 4.5634 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 0.1216 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2566 3.7024 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 -0.2166 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 0.7096 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1347 4.4210 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0255 2.8210 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 0.0349 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 0.9611 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3499 3.0274 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8827 0.6207 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 0.8729 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1738 0.4774 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 -0.0816 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6120 0.7100 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 -0.4962 2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4557 -0.2739 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1442 1.9161 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8315 -0.0519 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5200 2.1381 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3636 1.1541 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 -3.2582 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 -2.0998 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 -1.0407 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 -3.7696 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 0.7281 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 3.1487 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 1.2954 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 1.1645 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3832 -4.1458 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -0.6237 -2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 -3.1837 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 2.5029 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 -5.2849 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 4.8784 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 3.6366 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9943 -0.7159 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 3.2928 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 1.6411 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 2.8356 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 5.2478 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 4.9061 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 4.6432 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 -4.6469 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 -0.6551 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 0.9745 -2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9720 5.1900 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6591 2.1119 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 1.4195 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2509 4.3572 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2554 2.5692 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0562 -1.2191 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4996 2.6932 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0393 1.4173 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9555 0.3355 3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4836 -0.8220 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9220 3.0820 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8979 2.2560 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 60 1 0 0 0 0
3 18 1 0 0 0 0
3 61 1 0 0 0 0
4 20 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 63 1 0 0 0 0
6 21 1 0 0 0 0
6 66 1 0 0 0 0
7 25 2 0 0 0 0
8 27 1 0 0 0 0
8 73 1 0 0 0 0
9 27 2 0 0 0 0
10 37 1 0 0 0 0
10 43 1 0 0 0 0
11 41 2 0 0 0 0
12 45 2 0 0 0 0
13 50 1 0 0 0 0
13 87 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
14 55 1 0 0 0 0
15 35 1 0 0 0 0
15 39 1 0 0 0 0
15 79 1 0 0 0 0
16 45 1 0 0 0 0
16 83 1 0 0 0 0
16 84 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 62 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
33 74 1 0 0 0 0
34 38 2 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
36 39 2 0 0 0 0
36 77 1 0 0 0 0
37 40 2 0 0 0 0
38 40 1 0 0 0 0
38 78 1 0 0 0 0
39 80 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
44 46 2 0 0 0 0
44 47 1 0 0 0 0
46 48 1 0 0 0 0
46 81 1 0 0 0 0
47 49 2 0 0 0 0
47 82 1 0 0 0 0
48 50 2 0 0 0 0
48 85 1 0 0 0 0
49 50 1 0 0 0 0
49 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(2R)-3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C34H37N3O13/c1-16(2)19(11-17-9-10-36-13-17)14-37-31(45)34(47)32(50-27(30(43)44)28(41)33(34,46)15-38)48-21-7-8-22-23(12-21)49-26(29(35)42)24(25(22)40)18-3-5-20(39)6-4-18/h3-10,12-13,15-16,19,27-28,31-32,36-37,39,41,45-47H,11,14H2,1-2H3,(H2,35,42)(H,43,44)/t19-,27-,28+,31+,32+,33-,34-/m0/s1
4.3 InChlKey
DYNBBSKBXNVMIT-QAXOQGJJSA-N
4.4 Canonical SMILES
CC(C)[C@@H](CC1=CNC=C1)CN[C@@H]([C@@]2([C@@H](O[C@@H]([C@H]([C@]2(C=O)O)O)C(=O)O)OC3=CC4=C(C=C3)C(=O)C(=C(O4)C(=O)N)C5=CC=C(C=C5)O)O)O
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
