3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-3.3729 -0.8488 -0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2403 -3.3525 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6072 1.1618 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6288 0.1560 -0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 -1.0565 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7275 0.2689 0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0959 -1.2394 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 1.4915 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 -1.5756 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -2.0823 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 -0.6174 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5186 2.2594 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 0.8209 -0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6322 2.4248 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -0.9843 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 1.7976 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 0.1348 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 3.3721 1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 -2.1310 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 0.4920 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -2.0636 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.3668 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 2.1707 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 1.2363 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 -2.5900 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -1.6349 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 -2.1316 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 -1.8579 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -0.6409 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7702 3.2564 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 1.7904 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 0.9162 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 1.9849 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -3.9934 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 4.3665 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 3.4822 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 3.0155 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -2.9463 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 -2.2877 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 33 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,6R,9Z,11R)-4-(hydroxymethyl)-9-methyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
4.2 InChl
InChI=1S/C15H20O4/c1-9-3-4-13-15(8-16,19-13)6-5-11-10(2)14(17)18-12(11)7-9/h7,11-13,16H,2-6,8H2,1H3/b9-7-/t11-,12+,13+,15+/m0/s1
4.3 InChlKey
KDQGMEXTUQAXLS-OHELNNHVSA-N
4.4 Canonical SMILES
C/C/1=C/[C@@H]2[C@@H](CC[C@]3([C@H](O3)CC1)CO)C(=C)C(=O)O2
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 |
| 荷花玉兰 |
Southern Magnolia |
Magnolia grandiflora |
7. 相关靶点
8. 相关疾病
