3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 87 0 1 0 0 0 0 0999 V2000
-2.3340 2.2886 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 1.1999 0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 3.4470 1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 2.4596 -1.0294 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3180 1.0798 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 3.2571 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 0.1441 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 -2.2430 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2229 -1.2175 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 2.5895 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 -2.3999 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 3.2587 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 2.1716 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9872 2.0397 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 -2.9540 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -3.1268 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 -3.6189 1.3055 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9721 -3.5769 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 -2.7266 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 1.8769 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4696 1.6524 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1663 -3.1312 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 1.3729 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 1.4814 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 -3.6732 2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 -2.2081 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 1.9739 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3757 1.5292 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2103 -2.5653 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 0.9528 2.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 -1.5655 -2.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 -3.9728 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 2.3078 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 1.8970 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 0.5926 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0645 1.1779 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5048 3.3885 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8703 4.2613 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 0.5737 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0143 -0.0003 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5891 -1.8796 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 -1.0686 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -1.6246 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7453 1.7173 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 3.3135 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0070 -3.0983 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 -1.4600 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7973 3.4007 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 4.2482 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8769 2.7788 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 -2.2672 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 -3.9258 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 -2.1626 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 -3.8254 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 -4.6375 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -3.4664 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 -4.3475 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 -3.9366 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 -1.6905 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 -2.7295 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 -4.1508 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 -3.1675 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 -2.6678 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0254 -4.1811 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6012 -4.2316 3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 -1.1871 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -2.1851 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 1.5432 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0858 1.4207 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 3.0212 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 0.4749 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3272 2.0540 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9227 1.9704 3.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 -2.5585 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 1.8226 3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 0.4670 2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7983 0.2150 3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -1.5383 -3.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7962 -1.8274 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7887 -0.5566 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 -4.0682 -3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0033 -4.7353 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 -4.2082 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3923 1.1445 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6389 1.5058 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 2.7678 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
2 24 1 0 0 0 0
2 33 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 10 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 22 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 24 2 0 0 0 0
20 27 1 0 0 0 0
21 23 2 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 29 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
4.2 InChl
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
4.3 InChlKey
ZAKOWWREFLAJOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)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
