3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-4.8836 -1.2886 0.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4660 -0.6108 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 -0.7688 -1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 1.0106 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4625 -0.3972 -0.3901 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0458 -0.5802 0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8887 0.6521 -0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6074 1.1608 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 0.2270 1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4405 1.1261 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 2.1360 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -1.5414 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5503 0.7015 0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2507 1.9870 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 -1.2240 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 0.5743 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 -1.8776 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1661 -0.7869 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 -1.8205 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 -0.8899 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 -0.2961 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2211 1.3055 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 1.2012 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4027 -0.4840 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 0.6279 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8855 0.8982 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 2.1919 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4319 0.3718 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 2.1685 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 0.5489 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 2.1619 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5572 3.1102 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -1.7718 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 -2.4748 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1382 1.5995 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 2.0830 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8550 2.8246 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -1.4265 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 -1.9207 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 -2.7363 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -2.1274 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1554 -1.1621 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 0.1308 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4624 -1.5371 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5195 -2.8237 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -1.4718 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 2.3727 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3014 1.2140 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 0.8843 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 2.2734 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 0.7286 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 1.0983 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1044 -1.2669 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 19 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 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,9S,10R,13R,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
4.2 InChl
InChI=1S/C20H30O3/c1-18(2)14-6-9-20-10-12(13(11-20)17(22)23)4-5-15(20)19(14,3)8-7-16(18)21/h12-15H,4-11H2,1-3H3,(H,22,23)/t12-,13+,14-,15+,19-,20+/m1/s1
4.3 InChlKey
DFXNQVOKZMHGJK-OAAASAAISA-N
4.4 Canonical SMILES
CC1(C2CCC34CC(CCC3C2(CCC1=O)C)C(C4)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)O)(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
