3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.1826 2.9557 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5588 0.6227 0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -0.9575 -0.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4177 0.4653 -0.3411 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0473 0.5411 0.2658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8849 -0.6550 -0.3297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3699 -0.9495 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 -0.1421 -0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1590 -2.0855 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 1.5663 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 -2.0175 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 -0.6449 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 1.3368 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -1.2090 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7317 1.8569 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 -0.7454 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 0.5650 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9588 0.8058 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 1.7786 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 -0.3368 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 -1.4197 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1783 -1.3313 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2949 0.6644 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 -0.5181 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -0.4982 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 -1.9695 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 -2.0380 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 -3.0649 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 2.5500 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 1.6390 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 -2.2150 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -2.8286 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 1.9684 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 1.7033 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 -1.6531 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 -0.7538 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -0.3692 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 1.3775 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 0.7549 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 0.8589 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 1.1364 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1026 1.4925 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 2.7758 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1382 -1.3395 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 -0.1790 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -1.0588 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8835 -1.3196 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 -2.4911 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0033 -0.8092 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2609 -1.3406 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 -2.3716 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 0.4848 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,9R,10R,13R)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-8-one
4.2 InChl
InChI=1S/C20H30O2/c1-17(2)7-6-16(22)18(3)14(17)5-9-20-11-10-19(12-20,13-21)8-4-15(18)20/h10-11,14-15,21H,4-9,12-13H2,1-3H3/t14-,15+,18-,19+,20+/m1/s1
4.3 InChlKey
LEHGCRRJAVFPSZ-LEEVSCAKSA-N
4.4 Canonical SMILES
C[C@]12[C@@H]3CC[C@]4(C[C@]3(CC[C@@H]1C(CCC2=O)(C)C)C=C4)CO
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
7. 相关靶点
8. 相关疾病
