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
0.6514 1.2143 -1.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6474 -2.3981 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 0.1065 1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1807 -0.9094 -0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0841 -4.2023 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 -0.0853 -0.1639 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2505 0.2613 1.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6544 1.6684 0.7689 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3659 0.9471 -0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2749 -0.0516 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 1.6661 -0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7636 2.7042 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7392 -1.5164 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 2.3594 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 0.1655 2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1014 0.9718 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 0.9603 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 4.1140 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 0.9082 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 0.3674 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 0.2585 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 -3.7289 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 -0.2843 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 -0.3218 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 -4.5411 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 -0.6338 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 -0.4483 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 1.9582 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1099 0.6373 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 -0.8211 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 -0.2793 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 2.7069 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -1.7913 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 -1.6036 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7553 3.1174 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 -0.8656 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1936 0.4745 3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 0.7922 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0062 1.5876 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 1.3971 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4175 -0.0300 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 4.1519 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2886 4.7883 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 4.5022 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 1.3649 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 0.4160 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -0.7395 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 -4.2290 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -5.5981 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 -4.4192 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 -0.0565 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 -1.5854 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 33 1 0 0 0 0
13 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 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 23 2 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
4.2 InChl
InChI=1S/C21H26O5/c1-12-7-13(2)21(9-23-15(4)22)10-24-20(19(12)14(21)3)16-5-6-17-18(8-16)26-11-25-17/h5-8,13-14,19-20H,9-11H2,1-4H3/t13?,14-,19?,20?,21?/m0/s1
4.3 InChlKey
OTAZKNLOTKUEQR-CWQQCSFQSA-N
4.4 Canonical SMILES
C[C@H]1C2C(OCC1(C(C=C2C)C)COC(=O)C)C3=CC4=C(C=C3)OCO4
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
