3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
2.3463 1.6242 0.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 -0.6383 -1.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3384 1.9169 -0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 4.1126 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 -0.6843 0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 3.6723 -0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 5.7116 0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -1.7258 -1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7402 5.0339 -0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 6.4895 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5753 -1.7154 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2292 -2.9060 -0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 2.5657 1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 1.7694 -1.0786 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4471 0.5171 -0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1931 3.0147 -0.6094 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6806 2.7757 -0.6455 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9226 0.4279 -0.3879 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9088 3.9583 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3206 -0.8819 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6677 -2.3497 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1896 -0.9304 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3203 4.6430 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 -3.2783 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -1.2084 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5627 -0.9028 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 4.1921 0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9193 -1.4582 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -1.4305 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 -1.1530 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 3.4213 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -3.7420 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 -3.6726 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 5.3664 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -1.7014 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -1.9671 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7369 -4.6001 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -4.5306 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -1.9558 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 -4.9944 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 -2.2127 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9042 1.8902 2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 -3.4105 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0332 -1.2482 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9963 -3.6438 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4071 -1.4814 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8887 -2.6792 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 1.6505 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7611 0.5319 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5164 3.2811 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 2.6138 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 0.2658 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 4.8732 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 4.1049 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 2.0502 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 3.8874 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0041 -0.2875 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4792 -0.6363 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7113 -2.5356 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 -2.5867 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -1.2506 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1374 -0.6857 2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 3.5625 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -1.1258 2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 2.8028 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 4.1324 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 -3.4420 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0019 -3.3162 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8202 -4.9597 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5057 -4.8371 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 1.8721 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -2.1260 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -5.6619 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 1.2449 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7598 1.2636 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 2.6093 3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3380 5.7957 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9432 -4.1773 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 -0.3062 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3655 -4.5790 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0918 -0.7211 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6961 -2.1350 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 55 1 0 0 0 0
4 16 1 0 0 0 0
4 56 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 23 2 0 0 0 0
8 28 1 0 0 0 0
8 39 1 0 0 0 0
9 34 1 0 0 0 0
9 77 1 0 0 0 0
10 34 2 0 0 0 0
11 35 2 0 0 0 0
12 47 1 0 0 0 0
12 82 1 0 0 0 0
13 31 1 0 0 0 0
13 42 1 0 0 0 0
13 71 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 24 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
26 30 2 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
27 34 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 35 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 37 1 0 0 0 0
32 67 1 0 0 0 0
33 38 2 0 0 0 0
33 68 1 0 0 0 0
35 36 1 0 0 0 0
36 39 2 0 0 0 0
36 41 1 0 0 0 0
37 40 2 0 0 0 0
37 69 1 0 0 0 0
38 40 1 0 0 0 0
38 70 1 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 44 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
43 45 1 0 0 0 0
43 78 1 0 0 0 0
44 46 2 0 0 0 0
44 79 1 0 0 0 0
45 47 2 0 0 0 0
45 80 1 0 0 0 0
46 47 1 0 0 0 0
46 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(2-phenylethoxy)oxan-2-yl]methoxy]-2-(methylaminomethyl)-3-oxopropanoic acid
4.2 InChl
InChI=1S/C34H35NO12/c1-35-16-24(32(40)41)33(42)45-18-27-29(38)30(39)31(43-14-13-19-5-3-2-4-6-19)34(47-27)46-22-11-12-23-26(15-22)44-17-25(28(23)37)20-7-9-21(36)10-8-20/h2-12,15,17,24,27,29-31,34-36,38-39H,13-14,16,18H2,1H3,(H,40,41)/t24-,27-,29-,30+,31-,34-/m0/s1
4.3 InChlKey
AGZQOEVTGAFHNE-YTSPNAIISA-N
4.4 Canonical SMILES
CNC[C@@H](C(=O)O)C(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)OCCC5=CC=CC=C5)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
