3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-5.4401 -0.1380 2.9452 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 1.0277 0.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1409 2.0606 -1.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -0.0175 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1531 -0.8581 0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9666 0.5747 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 3.5968 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 1.1723 -2.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 4.3302 -0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 -0.4049 -2.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 3.9577 -0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0805 -3.1814 -2.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 1.4502 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 -4.3728 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4824 1.9144 3.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6258 -1.7372 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 -1.8471 3.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2458 -3.6701 -1.3889 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.0409 -4.0943 0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8439 -3.3586 -0.2418 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8940 1.2114 0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8336 2.3221 -0.5449 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5264 2.2823 -1.3398 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5850 1.0442 1.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3157 2.1668 -0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0302 1.9654 -0.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9425 3.1571 -0.6979 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5725 -0.2231 -0.3196 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7463 0.6468 -0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9186 -0.9942 -1.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3132 2.9770 -0.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5146 -2.4637 -1.4923 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0436 -3.0780 -0.1948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6963 -2.2014 1.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8921 1.5934 -0.3403 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4117 2.0647 2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -0.5589 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3477 -2.7119 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7675 0.2670 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9981 -0.5668 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2252 -0.1004 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6865 -1.7680 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9134 -1.3016 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1441 -2.1353 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 1.4127 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 2.2372 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 3.1855 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 0.0496 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 3.0769 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 1.9968 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 3.3168 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0727 0.7489 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 0.5634 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0006 -0.9409 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 3.1425 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4277 -2.5786 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1298 -3.2126 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 -2.1781 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 1.5154 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 1.8909 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 3.0958 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6905 -0.5619 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 -0.5949 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7905 3.6182 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 1.2933 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0148 -3.7259 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4394 -2.6997 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 4.2233 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 0.5191 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2858 3.8288 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0474 -3.0871 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5037 -4.2621 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3437 2.5605 4.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 -2.4913 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 -2.1879 4.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0756 0.5432 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8554 -2.4043 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2591 -1.5532 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 29 1 0 0 0 0
6 35 1 0 0 0 0
7 22 1 0 0 0 0
7 64 1 0 0 0 0
8 23 1 0 0 0 0
8 65 1 0 0 0 0
9 27 1 0 0 0 0
9 68 1 0 0 0 0
10 30 1 0 0 0 0
10 69 1 0 0 0 0
11 31 1 0 0 0 0
11 70 1 0 0 0 0
12 32 1 0 0 0 0
12 71 1 0 0 0 0
13 35 1 0 0 0 0
13 39 1 0 0 0 0
14 33 1 0 0 0 0
14 72 1 0 0 0 0
15 36 1 0 0 0 0
15 73 1 0 0 0 0
16 37 1 0 0 0 0
16 74 1 0 0 0 0
17 38 1 0 0 0 0
17 75 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 36 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 37 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 35 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
34 38 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
41 43 2 0 0 0 0
41 76 1 0 0 0 0
42 44 2 0 0 0 0
42 77 1 0 0 0 0
43 44 1 0 0 0 0
43 78 1 0 0 0 0
M CHG 2 18 -1 20 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H34ClNO18/c25-8-3-7(26(37)38)1-2-9(8)39-22-18(35)15(32)20(11(5-28)41-22)44-24-19(36)16(33)21(12(6-29)42-24)43-23-17(34)14(31)13(30)10(4-27)40-23/h1-3,10-24,27-36H,4-6H2/t10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
4.3 InChlKey
KMYYNUOXSFGLNX-KKFBLJMZSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
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
