3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
-2.8643 0.6497 0.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 0.3516 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 -0.9322 -2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 1.9534 -1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 0.4926 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6516 -1.4967 0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6859 -2.1305 0.5746 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4828 0.0009 -0.2435 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3206 -1.2769 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 0.4140 -0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4713 0.2057 1.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1625 0.7911 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 -3.5575 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 -1.9844 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -0.8453 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 -3.5628 2.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -4.1539 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 -3.0986 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3236 1.9219 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -3.3146 -3.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9090 1.4457 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 0.4859 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 1.6343 0.8828 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5756 3.0089 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5753 0.6382 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 0.5123 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 4.1589 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7218 1.3399 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5692 1.5329 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2348 2.0479 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1632 2.7676 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 -1.5256 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 -2.1472 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 0.0518 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -1.6610 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 -1.3044 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 1.2486 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 0.7473 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -4.2036 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 -3.0622 3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5771 -4.6045 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4192 -3.1779 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 -3.7452 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 -4.0134 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 -5.2338 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 -3.8960 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 2.4392 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 2.3782 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0913 -3.4651 -2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6405 -4.2257 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -2.5019 -3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3438 1.5692 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2847 3.1027 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1559 3.1048 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 0.1679 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4870 0.5412 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4420 -0.4682 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6411 0.5896 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9673 4.0876 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 5.1139 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 4.1833 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6304 1.5851 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4662 0.6534 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8215 1.3616 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4343 2.4924 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 2.8826 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7865 2.8635 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 2.7068 -2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 3.6789 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 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 30 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1Z,3S,3aR,5R,7S,7aS)-1-ethylidene-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
4.2 InChl
InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11-/t16?,19-,20+,22-,23-,25-/m0/s1
4.3 InChlKey
XTQQLVJPORCMAK-NMNXYZJCSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1C2C(C(CC(C2=C)OC(=O)C=C(C)CC)C(C)C)C(=CC)C1=O
4.5 lsomeric SMILES
CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)/C(=C/C)/C1=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
