3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
0.2932 -2.6419 -1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 2.2339 -0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 -0.2276 -1.0350 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8529 -0.6026 0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3983 0.6027 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 -1.7566 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5148 0.8873 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0547 -2.2504 0.2767 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9941 1.6473 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 -1.5350 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 0.0085 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 2.0777 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -1.0991 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 1.2852 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 0.1122 1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 1.1203 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -1.0903 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 1.1341 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 0.0379 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4853 0.0562 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 -1.0431 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 -1.4590 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -2.5780 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 1.2342 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 0.4791 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4853 -3.1140 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 1.2312 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3265 2.5364 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 -1.4067 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -1.8383 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 2.7719 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1915 2.6391 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 2.1054 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 1.7224 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 0.5960 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3279 -0.3852 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 0.9494 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1710 -0.5977 2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 1.9772 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6778 -1.9535 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7105 -0.8683 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 0.8811 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 0.1508 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2727 2.1216 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 18 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 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 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,11,11-trimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-4-ol
4.2 InChl
InChI=1S/C18H24O2/c1-11-7-12-13(8-14(11)19)18-6-4-5-17(2,3)16(18)9-15(12)20-10-18/h7-8,15-16,19H,4-6,9-10H2,1-3H3
4.3 InChlKey
RHXIVZRYHFCBDN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1O)C34CCCC(C3CC2OC4)(C)C
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
