3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.9882 0.5362 1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 0.7945 -1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6571 -0.0947 0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 1.2493 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0964 -1.4647 0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7245 -0.7814 0.6367 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7733 0.8855 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9083 -0.6241 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 -0.4543 -0.6214 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1545 2.7410 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 -1.5856 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 -2.8581 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5850 -0.3580 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 3.5226 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 3.2277 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 -1.4816 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2493 0.8544 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 -3.4778 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 -1.3930 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6182 0.9430 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 -0.1808 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -1.3482 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 1.3956 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 1.1448 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9741 -0.8859 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5550 -0.8154 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -1.1976 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1073 2.9401 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 -2.0801 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -2.1722 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -0.6061 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -3.4082 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 3.5005 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 4.5767 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 3.1522 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 3.1917 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 4.2732 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 2.6517 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7811 -2.4335 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 1.7483 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -4.4915 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 -3.0316 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1921 -2.2761 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1319 1.8896 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9802 -0.9646 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 2 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S,2S,5R,7S)-2-ethenyl-2-methyl-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl]phenol
4.2 InChl
InChI=1S/C18H24O3/c1-5-17(4)10-11-18(12(2)3)20-15(16(17)21-18)13-6-8-14(19)9-7-13/h5-9,12,15-16,19H,1,10-11H2,2-4H3/t15-,16+,17+,18-/m0/s1
4.3 InChlKey
BPUKUJAZQKFJAN-MLHJIOFPSA-N
4.4 Canonical SMILES
CC(C)C12CCC(C(O1)C(O2)C3=CC=C(C=C3)O)(C)C=C
4.5 lsomeric SMILES
CC(C)[C@]12CC[C@@]([C@H](O1)[C@@H](O2)C3=CC=C(C=C3)O)(C)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 |
| 破故纸 |
fruit of Malaytea scurfpea |
Fructus Psoraleae Corylifoliae |
7. 相关靶点
8. 相关疾病
