3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-1.3036 -0.8500 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -2.4767 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 -0.9630 -2.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 0.6408 1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 1.6573 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 2.2641 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9102 0.7557 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6807 2.8710 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5991 -0.7510 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 3.1922 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 -1.2326 -0.2241 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7003 1.9735 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 0.9254 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8698 -0.3323 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -2.7563 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 -0.7602 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 1.2309 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 -1.2490 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 0.3186 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8177 -0.9184 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 -3.5401 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0339 1.1022 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1155 2.4846 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 3.0423 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 1.5076 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 0.9117 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 1.0550 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 2.2040 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 3.7972 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 -1.0259 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 -1.2730 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1050 3.7332 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 3.8837 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9649 -0.7835 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 2.3209 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 1.5459 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 -3.2242 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 -3.1051 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0428 -3.1167 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 2.1948 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -1.6313 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9448 -0.1028 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 -3.7433 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 -3.3044 -1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 -4.4367 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 19 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
4.2 InChl
InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1
4.3 InChlKey
OKWRDLQBKAOJNC-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1CCCCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1
4.5 lsomeric SMILES
C[C@H]1CCCCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1
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 |
| 棉叶麻风树 |
Cotton-leaf Leprous Tree |
Jatropha gossypifolia |
7. 相关靶点
8. 相关疾病
