3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
2.6158 -0.8606 0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 -0.3285 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 0.6181 -0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 0.6506 -1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6284 0.0878 -1.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 -1.9865 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 2.4268 1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0873 2.7920 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7726 3.1470 1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5056 0.8850 1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 2.9213 -1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3350 -3.7306 0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 -3.2045 0.5095 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7496 0.4162 0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3156 -2.0059 -1.9602 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -1.4734 -0.0582 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1390 -1.2016 0.1224 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2307 -0.5435 0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2777 -2.8343 0.6420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2282 -2.5646 0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0847 -3.4853 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -0.6189 -0.7695 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5788 0.6099 -0.3275 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9362 -0.7186 -0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3099 0.4224 0.6045 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9935 1.9489 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9158 1.7742 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3101 1.8355 1.0505 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4556 1.7549 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3760 1.1539 0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8439 -0.1477 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8337 -0.7622 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 3.0221 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 -1.6240 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 -1.3556 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 -0.1823 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -2.6997 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 -2.4172 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 -4.4366 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 -3.7272 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -1.3869 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 0.8448 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -0.6552 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 0.2832 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 2.6930 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5774 2.0009 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1671 1.3097 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 1.6753 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -4.6273 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 -3.3435 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 -4.0923 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 -2.6239 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 1.8398 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -0.8800 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 0.3242 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 -0.9615 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0167 -0.0699 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 3.1266 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 3.9142 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0043 -0.4653 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9669 1.1522 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 -2.6621 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 2.4726 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 2.5999 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 3.6423 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2322 0.2516 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9567 -2.3574 -2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 -1.8300 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 3.7354 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 55 1 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 31 1 0 0 0 0
6 24 1 0 0 0 0
6 62 1 0 0 0 0
7 26 1 0 0 0 0
7 63 1 0 0 0 0
8 27 1 0 0 0 0
8 64 1 0 0 0 0
9 28 1 0 0 0 0
9 65 1 0 0 0 0
10 30 1 0 0 0 0
10 66 1 0 0 0 0
11 33 1 0 0 0 0
11 69 1 0 0 0 0
12 19 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 20 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 25 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 32 1 0 0 0 0
15 67 1 0 0 0 0
15 68 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 33 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
4.3 InChlKey
SBUJHOSQTJFQJX-NOAMYHISSA-N
4.4 Canonical SMILES
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
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
