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
-4.9525 -0.4483 -0.8065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 1.9327 1.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 -0.6893 -0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 1.0019 -1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 -0.9286 -0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3416 0.5032 0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3922 0.4594 -0.6731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7642 -0.8532 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 0.5749 0.5438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9162 1.5620 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 1.3600 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 0.1780 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 -1.8895 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 -0.3973 -0.3598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2094 -0.4549 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 -1.8609 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 1.1318 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -1.4954 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5885 -1.8831 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 -1.7968 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 0.6116 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 1.9737 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 0.3475 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2304 1.0608 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8376 0.8053 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 2.5460 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 1.6446 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 2.3452 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3444 0.9380 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5613 -0.5198 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 1.0948 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -1.6343 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 -2.9268 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 -0.1426 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 -0.4745 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -2.3283 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 -2.4983 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 -2.4534 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -0.8286 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 -1.6905 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 -2.8441 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 -2.1022 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 -2.5354 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.0008 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 2.7513 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 2.2535 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 -1.0040 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 0.6722 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 1.8200 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1902 -0.8556 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 23 1 0 0 0 0
3 50 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 19 2 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 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 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 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
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,9R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
4.2 InChl
InChI=1S/C20H26O4/c1-12-15(21)19-9-5-13-17(2,7-4-8-18(13,3)16(22)23)14(19)6-10-20(12,24)11-19/h6,13,24H,1,4-5,7-11H2,2-3H3,(H,22,23)/t13-,17+,18+,19+,20-/m0/s1
4.3 InChlKey
MOEGAVNUGPZNDZ-OBHGLWADSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2=CCC(C3)(C(=C)C4=O)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@](C3)(C(=C)C4=O)O)(C)C(=O)O
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
