3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 82 0 1 0 0 0 0 0999 V2000
0.7439 -1.3977 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 1.4276 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 -2.3982 0.9123 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6874 -2.5672 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 -1.9523 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -2.5615 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -2.6928 -0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0989 -2.7639 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 -1.6226 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 -1.3155 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 -3.7271 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0372 -0.7796 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 -0.1428 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -0.7238 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4293 1.2220 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 2.4603 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8732 -3.8345 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6255 2.5062 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 -0.0589 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 0.0704 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1483 2.5701 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 0.7930 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 3.7209 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 0.7256 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 2.5588 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3455 2.5408 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 -0.1114 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 0.1538 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 1.6448 -3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 2.4710 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 3.7844 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 -3.4779 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 -1.7257 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -2.7160 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 -1.0446 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -3.3490 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5813 -1.6035 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1319 -2.8536 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3472 -2.0402 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 -3.7475 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 -2.5429 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -1.0968 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9064 -1.3241 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 -1.1488 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 -4.5402 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 -4.0136 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 -3.6587 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 -0.1245 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 -0.2983 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 1.3333 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 1.2066 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6488 2.4037 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -3.6754 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6984 -3.9064 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 -4.7981 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 3.3902 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 1.6500 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9107 1.7245 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 3.4798 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3771 3.7245 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 4.6223 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 3.7871 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3301 3.4275 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 1.6725 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5235 1.6547 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6503 -1.1416 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3076 0.2617 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2736 0.4922 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4229 1.1985 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -0.3167 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8863 -0.3435 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 2.6994 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0179 1.5140 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2994 1.4000 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 3.3469 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 2.4224 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 1.5776 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 4.7036 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 3.7706 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7384 3.8311 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 2.1425 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
2 24 1 0 0 0 0
2 81 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 38 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 13 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 21 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 25 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 2 0 0 0 0
22 29 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 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
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-ol
4.2 InChl
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
4.3 InChlKey
GVJHHUAWPYXKBD-IEOSBIPESA-N
4.4 Canonical SMILES
CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
4.5 lsomeric SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)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 |
| 白刺 |
Nitraria |
Nitraria tangutorum |
| 白叶莓 |
Rubus innominatus S. Moore var. kuntzeanus (Hemsl. |
- |
| 菠菜 |
Spinish |
Spinacia oleracea |
| 茶叶 |
Common Tea |
Camellia sinensis [Syn. Thea sinensis] |
| 赤阳子 |
Fructus Pyracanthae fortuneanae |
- |
| 刺梨 |
Roxburgh Rose |
Rosa roxburghii |
| 粗叶悬钩子 |
Roughleaf Raspberry |
Rubus alceaefolius |
| 大腹皮 |
Areca Catechu L. |
- |
| 大黄豆卷 |
black seed of soybean |
Semen Sojae Germinatus |
| 大蒜 |
Garlic |
Bulbus Allii |
7. 相关靶点
8. 相关疾病
