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
4.0939 2.0176 1.1268 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 2.2885 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 0.9904 0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 2.6642 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3510 1.0597 1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7336 3.0221 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0170 2.4844 -1.0756 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4433 1.1209 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 3.2472 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9897 0.2041 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 -2.1487 -0.0634 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4423 -1.1402 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 2.5274 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 -2.5033 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2765 3.3326 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2334 2.0875 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 1.9874 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 -3.1042 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 -3.4735 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 -4.0241 0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1769 -1.5725 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 1.7398 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 -2.9084 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 1.5789 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -3.3511 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 1.2466 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 1.3234 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6134 -4.7370 1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 -2.2293 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 1.8020 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 1.4897 2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -2.6587 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2629 0.8038 2.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 -1.4760 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -3.6911 -2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 1.2487 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 0.6006 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 3.3980 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 4.2437 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 0.0220 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8301 0.6877 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2354 -3.0657 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -1.5838 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2573 -0.9566 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 3.2264 -2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 1.6598 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 -1.6301 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2329 -3.2359 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 2.8813 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 4.3138 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8324 3.4941 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 -2.3864 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 -3.9963 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 -2.5980 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 -4.2250 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 -4.7714 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6403 -2.3388 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9262 -1.2490 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9334 -0.7265 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 -2.4232 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -2.1330 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 -3.8540 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -4.0968 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -4.0260 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4828 -5.2736 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0181 -5.4818 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -1.4766 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 -1.7303 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5822 1.4570 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 1.1424 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 2.8275 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 1.9111 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 2.0515 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 0.4443 2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8297 -3.1274 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3674 1.6626 3.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 0.3148 2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 0.0640 3.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 -0.7357 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0671 -1.8033 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5737 -0.9782 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 -3.9414 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 -4.6262 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4274 -3.3134 -3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 3.4074 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1802 1.4658 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 27 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 24 2 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 28 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 27 1 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
25 29 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 2 0 0 0 0
26 33 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 32 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C29H51O5P/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(34-35(30,31)32)23(5)24(6)28(26)33-29/h20-22H,9-19H2,1-8H3,(H2,30,31,32)/t21-,22-,29-/m1/s1
4.3 InChlKey
JUIUXBHZFNHITF-IEOSBIPESA-N
4.4 Canonical SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OP(=O)(O)O)C
4.5 lsomeric SMILES
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OP(=O)(O)O)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
