3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-4.6675 1.1910 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 0.9418 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7493 0.6882 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 -0.5176 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -2.4712 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 -1.0094 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 1.3894 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 -2.9581 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 -3.9243 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 -3.4291 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 -1.5685 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 -3.1119 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 2.3095 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8361 -2.3815 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8358 -0.1131 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0196 0.8520 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 2.8689 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5867 4.0247 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 3.4600 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 0.7743 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 2.9849 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8507 2.2658 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 0.6959 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 1.5487 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8457 1.2680 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 0.8732 2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6206 -0.3988 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 -1.1991 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2493 -3.0704 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 -2.6278 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -0.3259 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 2.4619 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -2.9241 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -4.9662 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 -3.9280 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 -3.4722 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8436 -1.9283 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 -1.7154 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 -3.1310 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 2.4759 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 2.8527 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 -2.3703 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4943 0.1552 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 0.5826 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 2.8047 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 4.4013 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1019 4.8853 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 3.5265 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 1.3390 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -0.2938 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 3.4223 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 2.6157 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 2.1284 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 4 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 7 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 6 2 3 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 31 1 0 0 0 0
7 20 2 0 0 0 0
7 32 1 0 0 0 0
8 10 2 3 0 0 0
8 33 1 0 0 0 0
9 10 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 36 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 3 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 17 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
15 16 2 3 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 3 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
henicosa-1,6,9,12,15,18-hexaene
4.2 InChl
InChI=1S/C21H32/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,6,8,11-14,17-20H,1,4-5,7,9-10,15-16,21H2,2H3
4.3 InChlKey
FDYJPTFUAQLZOU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCC=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
