3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
2.4633 1.9494 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 0.9805 0.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8056 -0.5339 -0.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2501 1.5077 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 1.7836 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 -1.0874 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -1.3221 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 0.6789 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -0.8042 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 1.2290 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 -0.2657 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 1.2167 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 -2.3826 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8698 -0.7798 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 -2.2604 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0446 0.0905 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6276 -0.6123 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0298 1.5005 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 2.5534 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 2.8230 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 1.8063 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 -2.1237 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -1.1182 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 1.0505 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8687 0.8127 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 -0.9531 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -1.3623 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3413 0.9869 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 2.2838 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0579 0.6372 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -2.7786 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1537 -2.8886 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 -2.6431 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1483 -2.4818 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 -2.8264 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 0.4684 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7977 -0.4920 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 0.9130 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8aR)-8a-methyl-5-methylidene-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one
4.2 InChl
InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h13H,3,5-9H2,1-2,4H3/t13-,15+/m0/s1
4.3 InChlKey
NKGSEACIYQINQJ-DZGCQCFKSA-N
4.4 Canonical SMILES
CC(=C1CC2C(=C)CCCC2(CC1=O)C)C
4.5 lsomeric SMILES
CC(=C1C[C@H]2C(=C)CCC[C@@]2(CC1=O)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 |
| 白术 |
rhizome of Largehead Atractylodes |
Rhizoma Atractylodis macrocephalae |
| 苍术 |
Rhizome of Swordlike Atractylodes |
Rhizoma Atractylodis |
7. 相关靶点
8. 相关疾病
