3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-8.0010 1.5575 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8205 0.6226 0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6856 -1.0676 0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3250 -0.5692 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 -0.2632 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -0.5162 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 -0.3806 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8824 -0.8479 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4949 -0.1320 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 -0.1818 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0071 0.0790 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1646 -0.7526 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3231 0.0609 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7905 -2.2454 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 0.2895 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3762 -0.5611 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8244 0.2389 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3749 1.3874 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5130 -0.9531 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5800 1.3098 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1899 0.0699 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4964 2.8553 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 0.1390 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 -1.5662 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 0.7510 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 -0.9423 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 0.4882 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 -1.2136 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6559 -1.3825 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 0.3266 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9356 -0.1173 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -0.8768 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3962 0.8497 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 -1.1633 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 0.5673 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 1.0512 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -0.6831 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0802 0.0232 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3185 -1.6870 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3007 0.8337 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4299 -0.9026 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6037 -3.0084 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9881 -2.3008 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7150 -2.5114 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 -0.4654 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 1.2593 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8529 -1.4486 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8731 2.3464 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1330 -1.8833 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0275 2.1919 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1311 -0.0441 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8609 3.5896 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4639 3.0410 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5202 2.9645 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 22 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z,3S)-N-methoxy-3-methyl-12-pyridin-3-yldodecan-1-imine
4.2 InChl
InChI=1S/C19H32N2O/c1-18(14-16-21-22-2)11-8-6-4-3-5-7-9-12-19-13-10-15-20-17-19/h10,13,15-18H,3-9,11-12,14H2,1-2H3/b21-16-/t18-/m0/s1
4.3 InChlKey
LECSJJGLAIDHCM-RWZYYMRUSA-N
4.4 Canonical SMILES
C[C@@H](CCCCCCCCCC1=CN=CC=C1)C/C=N\OC
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
