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
-0.8018 -1.4444 0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5529 1.2604 1.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 -2.6020 -0.6014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7064 -2.7590 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 -2.4112 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -2.5009 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1463 -2.3737 0.8246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1196 -2.6929 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 -0.9688 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 -2.1020 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 0.1705 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 -3.8388 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9083 1.5658 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 2.7636 0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1229 -1.0672 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 -0.8086 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 2.6049 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5599 -2.5316 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 2.5008 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 0.1627 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7307 4.0548 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 -0.3669 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 2.2868 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 0.8624 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 2.1009 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3816 0.5951 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8710 0.4603 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3383 1.9027 2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 1.8351 -2.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 3.3411 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 -3.7481 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 -2.0219 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 -3.2931 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 -1.5633 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 -3.1647 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 -1.4722 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0207 -3.1035 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 -2.0819 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 -3.7356 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 -0.8953 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 -0.8291 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 -3.0075 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5905 -1.7417 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4067 0.0308 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1211 0.1364 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 -3.9443 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 -3.7701 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -4.7567 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 1.5887 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6514 1.7015 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 2.8116 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 1.7366 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 3.4702 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7151 -1.9282 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3139 -2.2471 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7424 -3.5767 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 1.6731 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2833 3.4174 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 4.0311 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 4.9226 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4851 4.2095 1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 -0.5761 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 3.1318 -2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 1.3974 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9283 1.2396 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 -0.0017 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 0.0969 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 1.5395 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 1.5280 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3664 2.2055 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 2.8001 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6258 2.6769 -3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 1.6719 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 0.9407 -3.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 4.2536 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 3.4533 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 3.2632 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2154 0.9421 0.3961 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
2,7,8-trimethyl-2-(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
4.3 InChlKey
QUEDXNHFTDJVIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 沙棘 |
fruit of seabuckthorn |
fructus hippophae |
| 西瓜 |
Watermelon |
Citrullus vulgaris [Syn. Citrullus lanatus ] |
7. 相关靶点
8. 相关疾病
