3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 1 0 0 0 0 0999 V2000
-2.9292 1.6217 1.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6656 2.3202 -0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 -0.4826 2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 -1.5489 -0.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 -3.2171 -1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 0.8365 -0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 0.6391 0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7308 1.2797 -0.7106 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5021 0.0494 0.7190 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3136 1.8724 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 0.2896 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 0.8458 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 -1.0682 -0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0290 1.3845 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 -0.2429 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9630 0.2554 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9911 -0.8292 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 -2.2509 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4383 -0.3450 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4651 -1.4095 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 -0.1423 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 0.5417 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2413 0.8481 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 2.6755 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1454 2.3440 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8751 -0.1540 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 -0.5140 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 1.6620 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 1.2669 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 -0.6713 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2162 1.8216 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 2.1792 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 -0.6534 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 -1.0691 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 0.0894 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1637 0.6468 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 1.0934 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8432 -1.6852 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8143 -1.1912 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -1.9420 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -2.7435 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 2.2734 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 3.0348 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5872 0.5211 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6223 -0.0027 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6562 -0.8430 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6786 -0.7920 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3706 -2.2776 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3356 -1.7476 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4787 -1.0102 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 -3.9480 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 42 1 0 0 0 0
2 8 1 0 0 0 0
2 43 1 0 0 0 0
3 9 1 0 0 0 0
3 46 1 0 0 0 0
4 13 1 0 0 0 0
4 47 1 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
4.2 InChl
InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1
4.3 InChlKey
ZRRNJJURLBXWLL-REWJHTLYSA-N
4.4 Canonical SMILES
CCCCCCCCNCC(C(C(C(CO)O)O)O)O
4.5 lsomeric SMILES
CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)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
