3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
1.7472 1.9783 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 0.6733 -0.1655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 2.5514 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 0.2428 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5606 -0.2025 0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0667 -1.6511 0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5219 -1.1361 -0.9675 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6274 -1.5815 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 -0.1922 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 0.6186 -0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2955 0.3527 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 -2.7196 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8907 -0.0917 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 -2.5851 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 -0.5928 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6063 -0.4135 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -1.1567 -2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 -2.4434 1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3232 -2.0104 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 2.8490 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 0.9588 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 4.2443 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 2.3076 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -1.9083 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 0.8312 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -0.5027 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 0.5465 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 1.4029 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 0.3437 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -3.7189 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9131 -2.6579 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 0.2163 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 0.1606 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -3.2800 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -2.9591 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 -1.3147 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -1.3911 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 0.1334 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 -0.1511 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 -1.7701 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 -1.5726 -3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 -2.3418 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 -2.1518 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 -3.5026 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 -1.4794 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2026 -3.0844 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 -1.8125 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 4.5479 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 4.9294 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 4.2929 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9167 3.0715 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6043 2.5331 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 2.3079 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 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
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 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 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,5S,8R,9R)-2-acetyloxy-4,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodecanyl] acetate
4.2 InChl
InChI=1S/C19H30O4/c1-12(20)22-15-7-9-19-11-18(15,5)8-6-14(19)17(3,4)10-16(19)23-13(2)21/h14-16H,6-11H2,1-5H3/t14-,15+,16-,18+,19-/m0/s1
4.3 InChlKey
ILEDHMVFQOCEJU-CTRAYCPCSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC23CC1(CCC2C(CC3OC(=O)C)(C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CC[C@]23C[C@]1(CC[C@H]2C(C[C@@H]3OC(=O)C)(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
7. 相关靶点
8. 相关疾病
