3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 64 0 1 0 0 0 0 0999 V2000
-1.1644 2.1890 1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9242 3.5045 1.0719 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.1427 -1.6210 -2.3907 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 -2.2416 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 -2.2913 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 -2.1543 1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -2.3824 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 -2.1361 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 -2.4177 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9847 2.4203 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3674 1.8234 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4925 -0.9378 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1798 2.7051 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1522 1.4850 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4244 -2.4995 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 3.2313 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5531 0.9092 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 -0.9637 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4977 -1.3064 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 -0.3160 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 -0.3844 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9757 -1.5640 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2574 4.0448 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 -0.4229 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2127 -1.0474 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 2.3739 3.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 -1.3760 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 -3.1329 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 -3.1545 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8115 -1.3946 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 -1.2548 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 -3.0088 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 -3.2848 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 -1.5275 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 -2.1624 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 -3.0646 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -1.5253 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2844 -3.2873 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 3.3493 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 1.7260 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2413 0.9207 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 2.5313 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 -0.0127 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7094 -0.8668 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 3.4319 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 1.7783 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 2.3913 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5636 0.7705 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3566 -2.5983 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -3.3982 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 2.5113 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1391 4.1580 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1800 1.6611 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 0.7005 -2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8898 0.0980 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 -2.0343 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 4.3410 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 3.3350 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 4.9568 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0597 0.0219 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1389 -1.1043 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 1.4283 3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 2.6086 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 3.1443 3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 18 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 19 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 20 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 20 3 0 0 0 0
21 24 2 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methoxy-N-methyl-16-pyridin-3-ylhexadec-7-yn-1-amine
4.2 InChl
InChI=1S/C23H38N2O/c1-25(26-2)21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-18-23-19-17-20-24-22-23/h17,19-20,22H,3,5,7-16,18,21H2,1-2H3
4.3 InChlKey
XFOXGPYGGJMDHE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCCCCCC#CCCCCCCCCC1=CN=CC=C1)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
