3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-0.0958 1.9091 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4222 2.6472 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 -0.8440 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 -0.4139 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 0.1035 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 -1.3300 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 0.6036 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 0.4088 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -2.2064 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 0.8659 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 -0.8810 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 1.0214 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 1.6295 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 1.4520 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1580 -2.6959 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1668 -3.1307 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 0.4632 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4616 0.3060 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 -2.7097 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0280 1.1230 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7869 -0.0041 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 1.6824 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 0.9302 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 -0.3815 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 -0.2439 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 1.0728 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 1.9588 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 -1.6578 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 1.9664 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 2.5173 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 -3.4361 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3734 -4.1965 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -0.6236 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 0.8491 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2554 0.8750 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 0.5801 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -0.7858 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4794 0.7113 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 -3.7954 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 -2.2753 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 -2.5170 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7188 -0.2252 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0498 0.2519 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1893 -0.9191 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 2.5066 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 1.3273 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 6 2 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione
4.2 InChl
InChI=1S/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h9-11,13H,1,6-8H2,2-5H3
4.3 InChlKey
CAAYVGWMDZSZAD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
