3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
2.1538 -2.1729 2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 -2.9298 0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 0.1104 -0.1264 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7007 1.5048 0.5211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1817 1.5945 0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4037 0.2863 -0.6388 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6866 2.4495 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 0.1354 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -0.5495 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 1.6397 -0.3064 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0304 -0.6320 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 1.5794 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 1.9506 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -1.1074 -0.9001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2969 0.1476 0.1186 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4828 -0.2232 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 -1.6068 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 1.5485 2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 -0.0823 0.1265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1129 1.6531 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 0.7340 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 2.6488 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 -1.1910 -1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -2.0245 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 -1.5496 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7228 -1.7009 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5671 -2.2128 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0912 2.2717 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 0.6538 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 3.4046 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3806 2.6646 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 0.1781 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 -1.0545 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7499 1.9964 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 1.4878 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 3.0094 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 1.3836 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 -1.6723 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 -0.4288 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5842 -1.2902 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 0.3280 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 -2.6012 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 -1.6742 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 1.2006 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 2.5775 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0558 0.9247 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2431 0.3446 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 1.2287 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 2.6572 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1435 1.3490 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 0.1528 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 2.5267 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 2.5669 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 3.6763 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1474 -0.6450 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4415 -2.2336 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0135 -0.7674 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 -2.0695 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1885 -1.1971 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0023 -2.7591 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1573 -1.2908 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 -3.2217 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 -2.3557 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 -1.6902 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -3.1046 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 65 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 24 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5S,6R,9R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carboxylic acid
4.2 InChl
InChI=1S/C25H38O2/c1-14(2)16-7-9-23(4)13-20-17(12-19(16)23)21(22(26)27)25-11-6-15(3)18(25)8-10-24(20,25)5/h14-16,18-20H,6-13H2,1-5H3,(H,26,27)/t15-,16+,18+,19+,20+,23-,24+,25+/m1/s1
4.3 InChlKey
GTPDAZPJWLNUDK-VXKUJAIQSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]23[C@H]1CC[C@]2([C@H]4C[C@]5(CC[C@H]([C@@H]5CC4=C3C(=O)O)C(C)C)C)C
4.5 lsomeric SMILES
-
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
