3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 1 0 0 0 0 0999 V2000
-0.9204 1.4038 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5463 -1.3850 -1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 2.4023 0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5505 2.5651 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 1.9571 2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 2.5582 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 2.6818 -0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9448 2.7545 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9294 1.3059 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 1.6346 1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 0.1303 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 3.7344 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -1.2331 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 -2.4740 -0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2022 0.7948 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 0.7355 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -2.5185 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 3.8264 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -2.5762 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 -0.0563 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3511 -3.7327 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 0.0807 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 -2.5634 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2931 -0.7724 -1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -2.5393 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 -0.7011 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9420 -0.1437 -2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 -1.6211 -2.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4076 -2.4684 2.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 -3.7800 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 3.4741 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 1.7212 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 2.7187 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 1.0463 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2040 3.3483 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3995 1.6020 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 2.8381 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2092 2.0283 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 3.7369 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 1.1437 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6838 1.3133 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7432 2.5551 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 1.1018 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 0.1133 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2059 0.2813 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8408 4.0204 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 3.6709 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3365 4.5457 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -1.3398 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -1.2191 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 -2.4219 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 -1.6642 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 -3.4045 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7431 3.6718 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 4.7891 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 3.8967 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -1.7285 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -3.4843 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -3.7944 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 -4.6356 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1433 -3.7377 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2299 0.1368 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -3.4341 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -1.6791 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -1.6514 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 0.4857 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 0.1732 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 -1.1751 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 -1.0728 -3.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 -1.9345 -3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 -2.5274 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -3.3457 3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 -2.4158 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 -1.5767 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5628 -4.7012 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 -3.7661 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 -3.8224 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2082 -1.2140 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 16 1 0 0 0 0
2 26 1 0 0 0 0
2 78 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 15 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 23 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 26 1 0 0 0 0
22 62 1 0 0 0 0
23 25 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 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
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
4.2 InChl
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
4.3 InChlKey
QUEDXNHFTDJVIY-DQCZWYHMSA-N
4.4 Canonical SMILES
CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
4.5 lsomeric SMILES
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
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 |
| 番泻叶 |
Sen leaf |
Folium Sene |
| 辣椒 |
Hot pepper |
fructus Capsici |
| 葎草 |
all-grass of japanese hop |
Herba Humuli Scandentis |
| 绿豆 |
mung bean |
Semen Phaseoli Radiati |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
| 山茱萸 |
Asiatic Cornelian Cherry Fruit |
Fructus Corni |
7. 相关靶点
8. 相关疾病
