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
-2.8601 -1.9903 -0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 -0.0838 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6879 -0.7002 0.5250 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4437 0.7543 -0.1816 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2662 -0.2507 0.7030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0628 0.6792 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7248 -1.6886 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -1.6741 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 -0.1814 0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9169 -0.5191 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8790 0.2325 0.5437 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3866 -1.2758 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 2.1793 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3038 1.2719 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 -0.5471 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 2.2769 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 1.7572 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 1.6767 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5282 0.4490 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 -1.0448 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 -0.7120 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 -0.6092 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 0.0723 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 -1.4558 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 -2.7096 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6311 -2.0528 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2763 -2.3870 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 -1.4889 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 0.0368 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9071 0.2058 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 -1.1051 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5683 -2.3520 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 2.9063 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 2.5087 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 1.5639 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 1.3582 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 3.2884 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 2.1624 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 2.7470 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 2.1778 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 2.2362 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 1.0660 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 -0.5930 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 0.6657 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3792 -2.1190 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 -0.7703 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6365 -0.9002 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5501 -0.0688 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -1.2008 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 -2.3532 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 50 1 0 0 0 0
2 21 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 22 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 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
20 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R,9R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
4.2 InChl
InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14?,15-,18+,19+,20?/m0/s1
4.3 InChlKey
RJIPNPHMQGDUBW-MZWQVCBVSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2=CCC(C3)C(=C)C4)(C)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CCC34C2=CCC(C3)C(=C)C4)(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
