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
0.2943 -2.4539 0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 -0.7129 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 -1.8528 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 -0.7472 -0.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0664 0.5271 0.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3585 1.0190 0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3136 -0.2152 -0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6113 -1.8538 -0.2852 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3617 -0.3719 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6957 -1.3413 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 0.4123 -0.9369 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1115 1.6714 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 -1.2864 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 0.1265 -0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9557 2.0119 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 1.7755 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0523 -0.4684 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 1.7898 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 1.4938 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4622 1.8864 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1024 0.0694 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 -0.9294 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 -0.5499 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 0.1995 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -0.6045 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 -2.6525 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7519 0.2058 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 -1.2724 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 -2.1801 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -1.0064 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3239 0.5245 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 1.4916 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 2.6457 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -2.3441 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7601 -1.1776 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 1.8853 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 3.0461 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6968 2.3524 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 2.3487 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 2.3143 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 2.5711 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0390 1.1437 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 1.5139 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 2.2822 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8426 2.8371 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 1.1410 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 0.6805 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 0.4373 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 -0.9545 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3277 -3.1822 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0966 0.0595 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 -1.2265 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -1.3870 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 50 1 0 0 0 0
2 22 1 0 0 0 0
2 53 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 12 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 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 17 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 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 23 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 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
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
(1R,2S,4S,5S,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19+,20+/m1/s1
4.3 InChlKey
KMLXVEXJZSTMBV-HNFSSWLOSA-N
4.4 Canonical SMILES
CC12CCCC(C1CC(C34C2CCC(C3)C(=C)C4)O)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)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
