3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
-3.8741 2.5754 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6589 -1.7721 -1.8232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 -3.2098 1.3336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -0.6178 1.9842 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.2657 -1.6381 0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 -1.1067 0.8566 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.5207 -1.0729 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 0.4123 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 1.3003 -0.9045 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4190 -1.7702 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4287 -1.8492 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 1.5520 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 1.2875 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 1.0480 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 0.1205 1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4025 2.2677 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2168 -1.1788 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9404 2.0171 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 2.0898 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 1.2466 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9766 -1.0287 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 2.3223 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 1.4791 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9195 -2.3151 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6445 -2.1593 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9243 0.8991 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0120 0.4296 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3435 0.8748 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 -1.2896 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1054 -2.8178 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 -1.4088 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4645 -1.8399 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 1.5924 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5811 2.1486 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 0.2090 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5208 0.7487 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2856 0.4037 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7671 -0.0606 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 3.1404 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 2.5332 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6894 -1.9692 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1866 -1.5038 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 2.3456 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1060 0.8258 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 -0.2210 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0213 -0.7631 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 2.7420 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2743 1.2349 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 2.4166 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -3.1384 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -2.5888 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2822 -2.3217 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -3.6412 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 -1.3663 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6997 -1.9133 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5937 -3.0916 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 49 1 0 0 0 0
2 10 1 0 0 0 0
2 52 1 0 0 0 0
3 11 1 0 0 0 0
3 53 1 0 0 0 0
4 6 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
M CHG 2 4 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)butane-1,4-diol
4.2 InChl
InChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18(23)13-19(14-21,15-22)20(24)25/h9-12,18,21-23H,2-8,13-15H2,1H3
4.3 InChlKey
SUSUNJZIRVZIIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)C(CC(CO)(CO)[N+](=O)[O-])O
4.5 lsomeric SMILES
-
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
