3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
0.0544 -0.8764 -0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 0.6706 -0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 -2.2650 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -1.2661 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3200 -0.1862 -1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5934 0.9893 -2.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 1.6583 0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7224 -2.8397 0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0458 2.3379 1.7042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 -0.2007 0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3906 1.1530 -0.6648 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3799 -1.1084 -0.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8683 0.9633 -0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6224 -0.4127 0.5542 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6089 1.8422 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1903 -0.5127 -0.0033 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1951 -1.6662 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5688 -1.2465 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 0.0673 -0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9409 1.1519 -0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7937 1.7469 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 -0.0217 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 1.8037 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 -1.4831 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 0.8280 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 -0.3235 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 2.0916 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7988 2.7978 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -0.3119 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2885 -1.9430 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 -2.0384 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 -1.1291 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9577 0.4003 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2178 1.9607 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 1.9038 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 0.5657 -2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 2.5397 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8075 1.1007 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -1.9678 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 2.5069 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 0.9941 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 -1.3373 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 -3.1373 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 -3.6164 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0313 -0.8487 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 2.7833 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 3.0782 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 19 1 0 0 0 0
5 45 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 13 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 17 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 21 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxycyclohexane-1,2-diol
4.2 InChl
InChI=1S/C12H26N4O5/c13-3-8-7(17)2-6(16)12(20-8)21-11-5(15)1-4(14)9(18)10(11)19/h4-12,17-19H,1-3,13-16H2/t4-,5?,6?,7+,8?,9?,10?,11-,12-/m1/s1
4.3 InChlKey
QBWLTQZEVUXXSR-PZLNIEEDSA-N
4.4 Canonical SMILES
C1C(C(C(C(C1N)OC2C(CC(C(O2)CN)O)N)O)O)N
4.5 lsomeric SMILES
C1[C@H](C(C([C@@H](C1N)O[C@@H]2C(C[C@@H](C(O2)CN)O)N)O)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
