3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-4.7671 0.4998 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 -0.9831 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 3.1081 -1.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 3.1490 1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -2.2178 -3.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7463 -0.1277 -0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0002 1.2045 1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4546 0.3119 0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2295 -1.1562 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6115 -2.2229 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 1.0196 -0.0910 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0823 0.2307 2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6313 -1.1369 -1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3204 -2.1227 2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 -0.7096 3.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 0.9142 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 1.1362 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 -0.0408 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0875 -2.1515 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8937 -3.6458 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 2.5242 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 2.1161 -2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4659 -1.5754 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9277 -1.3635 -1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 -0.6692 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 -0.4824 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 0.2112 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0224 0.3765 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5843 1.1835 1.2506 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0897 2.6198 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -1.5275 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1219 -0.1135 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1237 1.2276 2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 -2.0935 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 -2.7927 3.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 -2.4729 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -0.3526 3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8605 -0.7212 4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 1.2729 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4157 0.6969 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 2.1394 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -0.0077 -3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -2.4738 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2156 -2.8337 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 -1.1637 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 -3.8304 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9625 -3.7978 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5738 -4.4148 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 2.4666 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 1.9727 -2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2823 0.8175 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 -1.8184 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -0.2123 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -0.9301 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 0.6574 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3189 0.6926 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2982 3.0842 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0136 2.6898 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6052 3.2217 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2426 1.6945 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 51 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 28 2 0 0 0 0
7 29 1 0 0 0 0
7 60 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,7S)-7-hydroxy-6-oxoocta-2,4-dienoate
4.2 InChl
InChI=1S/C23H30O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,17,19,24,28H,7,10-11,13H2,1-4H3/b8-5+,9-6+/t14-,17+,19-,22-,23-/m0/s1
4.3 InChlKey
AEKOKNWQDFKVGO-GCANHNFPSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O)O
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
