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
-0.5653 1.3949 0.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 2.7011 0.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 -1.4288 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 -0.7010 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 -1.3257 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -0.7983 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 0.7538 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2098 1.5301 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 -2.7982 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 -0.5643 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 0.7454 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 1.5001 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.2824 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5999 -2.7025 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 -3.4341 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2402 1.0066 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 1.4760 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 -3.6144 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 0.3163 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6507 1.5724 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0162 1.9879 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 2.6652 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 -0.0410 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 -1.5244 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0405 2.5867 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7393 -1.1263 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -1.1062 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 0.4201 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 -3.2210 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 -4.5014 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5527 -0.0197 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8475 1.0285 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1402 1.6315 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 1.8370 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0520 0.4629 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6438 2.1133 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -4.6397 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 -3.6910 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -3.2126 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8763 -0.3810 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5543 1.1697 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9321 2.8080 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6262 2.3273 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 2.3794 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 3.5306 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 2.9842 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 2 0 0 0 0
4 5 2 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 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-3-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/h7,9-11,13H,6,8H2,1-5H3
4.3 InChlKey
FWJDKZSXXFWHPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC=C(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
