3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-2.6635 0.0414 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 2.4250 1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 1.8083 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 0.0281 -1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 0.4282 0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2425 -0.4254 -0.7543 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7099 -0.1379 -0.4340 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4834 1.4130 -0.4264 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8931 1.9049 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -0.1819 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4449 2.1253 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 -1.4634 1.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6096 -1.9373 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 0.3100 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 1.8800 -0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1632 -0.7766 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 -2.4646 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2741 -0.9488 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 0.9416 -1.0845 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2792 -0.7907 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 0.1305 -2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 3.2973 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 2.0239 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4485 -1.4947 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 -0.3362 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4962 -1.2681 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 -1.1411 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3682 -2.1778 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1100 -3.2131 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -0.0882 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 1.7449 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 2.3739 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 2.4428 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 -0.3778 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2565 0.4769 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 1.7702 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 3.2037 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 -1.8880 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -2.0961 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 -2.5681 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 1.1605 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 0.2574 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 -1.7004 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 -1.0905 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -2.7227 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 -3.4002 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 1.5681 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 -0.7204 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 -0.3355 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 -1.8600 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 0.8109 -2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 -0.4991 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 3.3113 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 4.0395 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 3.6556 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8039 -2.3957 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0741 -1.0504 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0866 2.5206 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0533 -1.5809 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 -0.0865 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 -1.6237 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6049 -2.1859 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1828 -2.9987 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7986 -3.2813 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9498 -4.1969 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 58 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,6R,9S,10R,13R)-5,9-dimethyl-6-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-10-11-23(4)18(24(20,5)22(27)28)9-12-25-13-16(3)17(14-25)7-8-19(23)25/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6+/t17-,18+,19+,20-,23-,24+,25-/m1/s1
4.3 InChlKey
HCVOJPQEMAKKFV-ZRAJGRQHSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C(=O)O)CC4=C)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2[C@]1(C)C(=O)O)CC4=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
