3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
-1.2634 0.6207 -0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 1.5183 -0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 3.2839 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 -1.5884 -1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 2.2726 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 -1.4444 1.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 -1.7854 -2.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 4.8461 -0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7578 -4.9787 0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 -1.2801 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 -0.1679 -0.7165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4422 1.0958 0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4387 2.2307 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9916 1.7399 0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4399 -0.5064 -0.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0304 2.8101 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 -1.7845 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 -1.9550 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 -2.8792 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 -2.9823 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 2.3732 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 4.5481 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 -2.4292 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 -3.7194 1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3055 -3.9307 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8332 2.3937 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3441 3.2196 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2940 -4.6882 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 -4.7927 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 5.5460 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 -1.9302 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 -3.7851 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3672 3.3384 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6708 1.4677 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 2.5897 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 -2.7869 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 -4.6420 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 -4.1428 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 3.3569 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0422 1.4864 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3469 1.9090 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2524 2.6843 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5760 2.4309 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5878 1.3231 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4934 2.0984 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1611 1.4177 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 -4.4019 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 0.0078 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 0.8790 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 2.5653 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.4328 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 -0.7954 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 3.6815 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 3.1079 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 2.0582 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0010 3.3988 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9858 -3.6395 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 -4.0116 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 4.1100 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 3.5417 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 -5.3720 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 -5.5557 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 5.3576 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6464 6.5536 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9579 5.4873 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2899 -0.8822 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5132 -4.1783 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7256 4.0637 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2657 0.7246 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0193 -2.3336 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2887 -5.6971 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1544 4.0919 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6940 0.7646 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9092 1.8260 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 3.2099 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6437 2.4451 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1072 0.7922 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9395 2.1713 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1270 0.9610 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6906 -5.2087 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4873 -3.9946 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9878 -3.6612 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 22 2 0 0 0 0
9 38 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 30 1 0 0 0 0
23 31 2 0 0 0 0
23 32 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
25 29 1 0 0 0 0
25 58 1 0 0 0 0
26 33 2 0 0 0 0
26 34 1 0 0 0 0
27 35 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 36 1 0 0 0 0
31 66 1 0 0 0 0
32 37 2 0 0 0 0
32 67 1 0 0 0 0
33 39 1 0 0 0 0
33 68 1 0 0 0 0
34 40 2 0 0 0 0
34 69 1 0 0 0 0
35 41 2 0 0 0 0
35 42 1 0 0 0 0
36 38 2 0 0 0 0
36 70 1 0 0 0 0
37 38 1 0 0 0 0
37 71 1 0 0 0 0
39 43 2 0 0 0 0
39 72 1 0 0 0 0
40 43 1 0 0 0 0
40 73 1 0 0 0 0
41 44 1 0 0 0 0
41 74 1 0 0 0 0
42 45 2 0 0 0 0
42 75 1 0 0 0 0
43 76 1 0 0 0 0
44 46 2 0 0 0 0
44 77 1 0 0 0 0
45 46 1 0 0 0 0
45 78 1 0 0 0 0
46 79 1 0 0 0 0
47 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
4.2 InChl
InChI=1S/C37H35NO9/c1-24(39)45-33-31(23-43-21-25-11-5-3-6-12-25)47-37(46-28-19-17-27(42-2)18-20-28)32(34(33)44-22-26-13-7-4-8-14-26)38-35(40)29-15-9-10-16-30(29)36(38)41/h3-20,31-34,37H,21-23H2,1-2H3/t31-,32-,33-,34-,37-/m1/s1
4.3 InChlKey
QZTMIUALKXAHCQ-LEWWELECSA-N
4.4 Canonical SMILES
CC(=O)OC1C(OC(C(C1OCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O)OC5=CC=C(C=C5)OC)COCC6=CC=CC=C6
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C3=O)OC5=CC=C(C=C5)OC)COCC6=CC=CC=C6
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
