3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 80 0 1 0 0 0 0 0999 V2000
0.1250 0.9069 -1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 0.7038 0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 -3.0747 -1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5906 -1.8249 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 1.1485 -0.9422 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5391 -1.0080 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 0.2343 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 -2.6946 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 1.7570 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 -3.7557 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7419 -3.3590 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 -4.0498 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 2.5782 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2058 0.3965 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 -3.1664 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 3.1789 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 -2.7165 3.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 -4.4350 3.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 3.9695 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 3.3674 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 5.4081 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 1.9441 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 1.4029 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 1.3700 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 0.8591 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 0.2635 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 0.2152 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 0.7599 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 1.9338 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 -0.2580 -2.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 -0.3554 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 -0.8255 -3.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 -0.8742 -2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4004 -3.5866 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 -2.1372 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 -1.1910 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2488 1.9836 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3881 -1.6299 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 -0.7060 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6205 -0.0849 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1996 0.8083 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5698 -1.7788 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 -2.4518 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 0.9646 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 2.4076 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -3.9179 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -4.7155 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 -2.4312 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5107 -4.1284 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 -4.2538 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7010 -5.0064 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 -3.6652 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 3.3753 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 1.9415 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6932 -0.0628 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9237 1.0890 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9998 -0.3850 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 -2.3674 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 3.8429 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 2.3905 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 -1.7854 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -2.5342 4.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 -3.4741 4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 -4.2893 4.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 -4.7054 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 -5.2816 3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 3.9922 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 5.9130 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 5.9511 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 5.4792 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4703 1.2869 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 1.9017 2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 2.5702 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 2.5596 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 1.1214 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 -0.2336 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6931 -0.4052 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 -1.2299 -4.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -1.3162 -3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 28 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 6 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 13 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 15 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 16 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 58 1 0 0 0 0
16 19 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
18 66 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 67 1 0 0 0 0
21 68 1 0 0 0 0
21 69 1 0 0 0 0
21 70 1 0 0 0 0
22 23 1 0 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
27 31 2 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
31 33 1 0 0 0 0
31 77 1 0 0 0 0
32 33 2 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-3-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
4.2 InChl
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20-/t23-,24-/m1/s1
4.3 InChlKey
MBWXNTAXLNYFJB-ODDKJFTJSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
4.5 lsomeric SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(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
