3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 61 0 0 0 0 0 0 0999 V2000
0.7674 -4.6577 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 2.9471 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0918 1.7487 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3033 2.5446 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 1.7780 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9393 0.4595 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 2.2299 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 1.8407 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7334 2.4423 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1008 -0.7162 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5050 2.2012 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 1.3906 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 2.4596 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 -1.4283 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 -2.6494 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 0.8763 1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 -1.1302 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 -2.2936 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 0.6007 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8476 -0.7359 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -3.5252 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9063 -1.3429 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7278 -1.7388 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 -3.3012 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 3.4370 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 3.7076 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 1.2594 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2346 0.9997 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9264 1.6818 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2794 2.5565 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8127 0.6082 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9987 0.2133 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 2.3050 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 3.0349 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 3.1475 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 2.9078 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 0.7586 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 1.9152 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 2.5870 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 3.2592 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 1.5034 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 -1.1035 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -3.3122 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -3.2358 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -0.1030 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 0.7345 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 1.2489 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 -2.0155 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3576 -1.3432 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9929 -0.3255 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -1.7031 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2406 -1.7012 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 1.2131 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 -0.5866 -2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0007 -1.9268 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7732 -2.0064 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -1.2934 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6009 -2.4004 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 -2.3555 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -4.2439 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -2.9111 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 -2.5892 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 7 2 0 0 0 0
4 13 1 0 0 0 0
5 6 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 10 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 2 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 54 1 0 0 0 0
22 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 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E,9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one
4.2 InChl
InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+
4.3 InChlKey
HUCXKZBETONXFO-NJFMWZAGSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C
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
