3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
1.6824 0.8984 -1.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 -1.2482 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 -1.1237 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 0.0316 -0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9890 1.5315 0.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6493 -0.7801 0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0273 -0.9030 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9131 2.4079 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 -0.3084 -0.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1958 0.9811 0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4723 2.2668 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 -2.2116 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 2.1077 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 -2.2640 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6287 0.8462 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 -3.3985 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -0.6000 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 1.7665 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 -0.7105 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -0.8108 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 -0.7413 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2124 3.4563 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 2.2464 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -0.2190 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 0.8939 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0665 3.1239 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 2.3543 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 2.1523 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0901 1.5337 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3711 3.1255 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -3.1727 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7891 -4.3309 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 -3.4479 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2986 -3.3597 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 2.8253 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5539 1.4903 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
4.2 InChl
InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1
4.3 InChlKey
UVJYAKBJSGRTHA-CUZKYEQNSA-N
4.4 Canonical SMILES
CC1=CCC23C1C4C(CCC2(O3)C)C(=C)C(=O)O4
4.5 lsomeric SMILES
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
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 |
| 无毛蒿 |
Glabrous Wormwood |
Artemisia glabella |
7. 相关靶点
8. 相关疾病
