3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 95 0 1 0 0 0 0 0999 V2000
15.4460 -1.4201 -0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5906 0.7095 1.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0207 2.3092 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6900 -0.1414 1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6747 -1.3839 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1491 -1.8132 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1083 -0.9733 -0.5347 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0011 0.4995 -0.1371 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5169 0.1481 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5717 0.9949 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1554 -1.9930 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8535 -1.9810 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4866 1.5049 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6801 2.3300 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4589 2.5026 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9638 1.5224 -0.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4265 0.1268 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1878 0.6844 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2104 2.3324 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6124 1.3095 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4596 -0.4274 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7787 0.2906 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4381 -1.7536 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1958 -0.6047 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0735 1.1312 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7516 1.6747 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1660 -1.2174 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6193 3.1682 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6566 0.8929 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9418 -1.9544 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0486 -3.4496 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 1.3285 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7863 -1.2644 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 0.4716 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4368 -1.7854 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 0.8214 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3271 -1.0315 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 -1.5070 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 2.2852 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8141 -0.0788 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9492 -0.5932 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 0.1600 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 -2.9937 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 -0.8315 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2813 -2.8759 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4260 -1.7388 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8808 -1.0836 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5814 1.0943 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6728 -1.5771 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0838 -1.8062 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2974 -3.0798 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0234 -3.0609 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1318 -1.5239 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7761 -1.8364 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4667 2.6926 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8289 3.2362 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4355 2.8776 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8793 2.8873 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0194 2.9394 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2577 1.2023 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4834 -2.3557 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0177 0.3096 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3006 3.3428 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3191 1.8808 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0275 2.4322 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7324 2.2714 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4706 0.6823 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7199 0.8282 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6421 -1.6092 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4854 -2.2834 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2072 -2.4160 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8391 1.7897 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0960 3.5943 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6015 3.6525 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0847 3.4365 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8030 -0.1833 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4532 -3.7108 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7284 -3.8472 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1006 -3.9771 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0928 2.3944 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8420 -0.1804 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4472 -0.5937 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3384 -2.8586 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 0.0454 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 2.5323 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 2.6908 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 2.8476 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 -1.1289 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 0.4583 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 1.1733 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 -3.3625 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 -3.2868 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -3.5263 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 -1.8543 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 61 1 0 0 0 0
2 8 1 0 0 0 0
2 62 1 0 0 0 0
3 16 1 0 0 0 0
3 72 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 48 1 0 0 0 0
9 10 2 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
16 22 1 0 0 0 0
16 60 1 0 0 0 0
17 21 2 0 0 0 0
17 24 1 0 0 0 0
18 25 3 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
20 68 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
24 27 3 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 32 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 34 2 0 0 0 0
32 80 1 0 0 0 0
33 35 1 0 0 0 0
33 81 1 0 0 0 0
34 36 1 0 0 0 0
34 82 1 0 0 0 0
35 37 2 0 0 0 0
35 83 1 0 0 0 0
36 39 1 0 0 0 0
36 40 2 0 0 0 0
37 38 1 0 0 0 0
37 84 1 0 0 0 0
38 41 2 0 0 0 0
38 43 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 42 1 0 0 0 0
40 88 1 0 0 0 0
41 44 1 0 0 0 0
41 89 1 0 0 0 0
42 44 2 0 0 0 0
42 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
43 93 1 0 0 0 0
44 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+/m0/s1
4.3 InChlKey
LXUQYKJMQWQSFH-ZYVPYCLYSA-N
4.4 Canonical SMILES
CC1=C(C(C[C@@H]([C@@H]1O)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C(=O)[C@H](CC2(C)C)O)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
