3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.1612 1.3882 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 -3.2105 0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 2.2326 -0.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3329 2.6020 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 0.7797 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 2.8023 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 -0.0573 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 0.3510 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 1.9925 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 0.4928 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -0.9845 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3346 2.9770 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0068 3.7266 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 -1.4306 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -1.8803 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 -0.3716 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 -1.4535 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 -2.2720 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 -1.7452 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 -0.8667 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 -1.1953 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9052 0.1315 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 -4.0086 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1752 2.3626 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 3.8586 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2613 2.7452 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 2.1973 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4358 2.3474 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3634 3.1135 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7917 3.9093 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 2.1894 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 4.6613 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 3.9004 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 3.4495 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9864 -2.5390 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 -3.3427 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 -2.4263 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8675 0.2121 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6912 -1.3363 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 -1.0483 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -1.6207 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 -1.6605 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 -0.1278 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 0.7020 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0683 0.7655 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 -0.6884 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 -3.6233 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 -4.0511 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -5.0232 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 24 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 2 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-methoxy-5,13,13-trimethyl-10-propan-2-yl-12-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14)-pentaene
4.2 InChl
InChI=1S/C21H26O2/c1-11(2)16-19(22-6)14-8-7-12(3)13-9-10-15-18(17(13)14)20(16)23-21(15,4)5/h7-8,11,15H,9-10H2,1-6H3
4.3 InChlKey
CJIPRXHPKFHPKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2CCC3C4=C(C(=C(C(=C24)C=C1)OC)C(C)C)OC3(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
