3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 66 0 0 0 0 0 0 0999 V2000
3.1929 -2.8190 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -2.3088 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -2.2141 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 -1.7072 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 -2.3192 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7124 -1.9255 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 -2.6923 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 0.3839 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 1.1380 1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1044 -0.9033 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5944 -0.2445 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -0.6843 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 0.1599 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2246 2.3206 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5105 -1.3091 -2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -3.0530 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 1.1918 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5002 1.2887 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 1.9518 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 2.4715 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 2.6064 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 1.0772 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0606 1.9644 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8422 3.5663 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 2.0596 -2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4153 -3.4061 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -3.5124 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -1.6515 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 -3.3215 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 -2.8452 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -1.1791 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 -1.0690 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 -2.1834 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0188 -3.4396 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 0.4396 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 1.5004 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -1.4485 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6348 0.5992 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 -1.0219 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 0.0984 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 -0.7249 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2578 0.4703 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 3.1341 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 2.7054 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -1.2256 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 -1.6000 -3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 -0.3186 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4283 -3.5869 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6284 -3.7647 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7272 -2.7453 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7787 1.8960 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 0.5793 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 1.7651 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 1.1672 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4842 2.8268 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 3.4492 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 2.5782 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 0.0821 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 1.1701 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 2.7774 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 1.5609 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 3.9444 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 3.2039 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 4.4164 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 2.2665 -3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 1.6319 -2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 3.0069 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 7 1 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 7 2 3 0 0 0
5 15 1 0 0 0 0
6 12 2 3 0 0 0
6 16 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 3 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 3 0 0 0
19 20 2 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6,10,14,18-pentamethylicosa-2,6,10,14,18-pentaene
4.2 InChl
InChI=1S/C25H42/c1-8-22(4)14-10-16-24(6)18-12-20-25(7)19-11-17-23(5)15-9-13-21(2)3/h8,13,16-17,20H,9-12,14-15,18-19H2,1-7H3
4.3 InChlKey
IMXDCJPVYKXJPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
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
