3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
4.0513 -1.5982 -1.6281 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 -2.2919 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 -0.5330 -1.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 -0.3944 0.7549 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0257 0.6478 -0.2234 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4474 1.0190 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1733 -0.3424 0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8707 -0.8282 1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0828 0.1385 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 -1.0323 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 1.8556 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8667 0.2440 -0.0541 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1882 -1.6170 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7439 -0.3187 0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1688 1.6976 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 1.4227 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4497 1.9894 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 -1.0635 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3304 1.1022 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 2.0342 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4957 -1.1047 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1131 -1.0267 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 0.1466 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 -0.9910 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 -0.0821 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -1.7447 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 -0.5825 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 1.0890 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8174 -2.1099 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 -0.6851 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 2.4527 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 2.5266 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9480 0.2611 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 -2.4696 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -1.9296 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1230 1.0349 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 2.6195 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 2.2818 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 1.1759 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 3.0303 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 1.9128 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3883 1.8234 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 1.0771 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 1.5543 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 2.0460 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 3.0593 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5688 -1.1606 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -2.1373 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 -0.6201 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 -2.7671 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 22 1 0 0 0 0
2 50 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 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 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5R,9R,10S,13S)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C19H28O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h12,14-15H,3-11H2,1-2H3,(H,21,22)/t12-,14+,15+,17-,18+,19+/m0/s1
4.3 InChlKey
PMCAXNOWFFQTHM-CGBYLHDESA-N
4.4 Canonical SMILES
C[C@]12CCC[C@@]([C@@H]1CC[C@@]34[C@@H]2CC[C@@H](C3)C(=O)C4)(C)C(=O)O
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
