3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-2.2365 2.1050 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 0.1594 -0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 1.2782 1.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3246 1.9441 -1.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 2.3178 0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 -1.6515 0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1577 -1.4320 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1297 -0.3598 0.1531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4988 0.9850 0.5903 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1084 -2.7030 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8114 -0.1010 0.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9648 -2.8601 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 1.1077 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6024 -0.4669 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 -4.0246 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0410 -3.9023 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 -1.9679 1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 0.8942 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 1.9766 -0.1537 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3996 1.2266 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9795 -2.7426 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 -2.7145 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 3.3427 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 1.7252 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 0.8661 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 2.0957 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 1.0607 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 1.8413 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 -1.2787 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 -0.2896 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -0.1922 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 -3.3574 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6267 -2.5137 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 1.2731 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 2.0270 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1552 -1.0743 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -0.9840 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 -4.8404 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 -4.3556 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 -3.6413 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5491 -4.8739 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4107 -1.3193 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -2.9899 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 -1.8839 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2457 1.2084 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3598 0.7829 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 2.3005 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 0.7601 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 0.8624 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 -1.8889 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3596 -2.7524 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 -3.6418 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 -1.9038 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 -3.6505 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -2.6317 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 3.5976 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 3.3630 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 4.1451 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8296 1.2572 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 1.9016 -3.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 2.6003 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 1.5931 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5523 0.0675 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0891 2.4453 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 25 2 0 0 0 0
4 28 1 0 0 0 0
4 64 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 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 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 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
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 47 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
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
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 2 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(3R,4aR,6S,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-6-yl]oxy]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C23H36O5/c1-7-21(4)12-9-16-22(5)11-8-10-20(2,3)19(22)15(14-23(16,6)28-21)27-18(26)13-17(24)25/h7,15-16,19H,1,8-14H2,2-6H3,(H,24,25)/t15-,16?,19-,21-,22+,23+/m0/s1
4.3 InChlKey
JZRGFUZJIZSKTF-LOOVXMMKSA-N
4.4 Canonical SMILES
C[C@@]1(CCC2[C@]3(CCCC([C@@H]3[C@H](C[C@]2(O1)C)OC(=O)CC(=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
