3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100101 0 1 0 0 0 0 0999 V2000
16.0941 -1.3656 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1974 -0.5425 0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5001 -0.1728 -2.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6695 1.8839 0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6620 -1.2066 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6987 -1.4052 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8785 -0.1515 -0.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9110 -0.0599 -0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0982 -1.7103 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1492 -1.8247 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9337 -0.8144 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0695 0.6126 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7348 -1.7691 -0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8780 -0.5243 1.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7735 -2.3913 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0685 -0.6356 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9304 -1.2240 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9814 -2.4902 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4084 1.2067 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3067 -0.2246 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6060 0.1220 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6746 0.8021 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4871 0.7335 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4652 0.2611 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2132 0.4834 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2385 0.5836 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0483 1.0180 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9928 0.1221 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4180 1.8580 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2180 -0.7318 -2.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7954 0.7193 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7949 0.4920 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 1.1545 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 0.1332 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3485 0.7976 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 0.5574 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0381 1.1811 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 0.2476 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 2.0683 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 -0.6355 -1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 0.7206 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 0.6999 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 0.9673 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 0.4544 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1257 -2.6914 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6583 -1.0264 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2163 -2.5406 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6140 -2.3105 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5729 -0.0761 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4722 -1.4133 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6842 1.2486 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7062 1.2541 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6997 -2.7852 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9442 -0.3788 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7268 -2.0964 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1076 -2.8299 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7908 -3.1909 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0268 -0.3273 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0805 -1.4052 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6468 0.2035 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8751 -0.9854 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3567 -0.4321 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9571 -2.1487 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9306 -2.2636 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9924 -3.4372 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4735 -2.6970 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7710 1.7031 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5163 1.9050 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3989 1.1055 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5886 -0.7865 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4162 0.7558 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2707 -0.7361 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5508 -1.9680 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6559 -1.3043 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7519 1.3644 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6275 -0.3927 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0044 -0.1663 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1353 1.2371 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9939 2.7415 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9876 1.2786 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5466 2.2412 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7534 -1.6538 -1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7716 -0.1865 -2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2866 -1.0515 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6761 0.0819 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7817 1.1307 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6169 1.7919 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4452 -0.5035 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3213 0.1557 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4056 1.1964 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 2.3192 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 1.5780 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 3.0186 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8110 -0.8584 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -1.6066 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 -0.1689 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 0.0841 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 1.3350 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 1.5917 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2501 -0.1662 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 73 1 0 0 0 0
2 14 1 0 0 0 0
2 74 1 0 0 0 0
3 21 2 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 14 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 58 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 67 1 0 0 0 0
19 68 1 0 0 0 0
19 69 1 0 0 0 0
20 70 1 0 0 0 0
20 71 1 0 0 0 0
20 72 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 75 1 0 0 0 0
24 26 2 0 0 0 0
24 76 1 0 0 0 0
25 27 1 0 0 0 0
25 77 1 0 0 0 0
26 28 1 0 0 0 0
26 78 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
29 79 1 0 0 0 0
29 80 1 0 0 0 0
29 81 1 0 0 0 0
30 82 1 0 0 0 0
30 83 1 0 0 0 0
30 84 1 0 0 0 0
31 33 1 0 0 0 0
31 85 1 0 0 0 0
32 34 1 0 0 0 0
32 86 1 0 0 0 0
33 35 2 0 0 0 0
33 87 1 0 0 0 0
34 36 2 0 0 0 0
34 88 1 0 0 0 0
35 37 1 0 0 0 0
35 89 1 0 0 0 0
36 38 1 0 0 0 0
36 90 1 0 0 0 0
37 39 1 0 0 0 0
37 41 2 0 0 0 0
38 40 1 0 0 0 0
38 42 2 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
41 43 1 0 0 0 0
41 97 1 0 0 0 0
42 44 1 0 0 0 0
42 98 1 0 0 0 0
43 44 2 0 0 0 0
43 99 1 0 0 0 0
44100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
4.2 InChl
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
4.3 InChlKey
GVOIABOMXKDDGU-YUURSNASSA-N
4.4 Canonical SMILES
CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(CC(CC1(C)C)O)C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C
4.5 lsomeric SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]2(C(C[C@@H](C2)O)(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红海椒 |
Sweet Pepper Equivalent plant: Capsicum frutescens |
Capsicum annuum |
| 黄芪 |
root of Membranous Milkvetch |
Radix Astragali |
| 辣椒 |
Hot pepper |
fructus Capsici |
| 细叶百合 |
Low Lily |
Lilium pumilum [Syn. Lilium tenuifolium] |
| 烟草 |
Common Tobacco |
Nicotiana tabacum |
7. 相关靶点
8. 相关疾病
