3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-7.7386 -0.5336 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1896 -0.1153 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 -2.0281 -1.9044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 1.6211 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3718 1.1049 0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1306 0.8933 1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1489 -0.3890 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 -0.5437 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 3.1413 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4655 1.3264 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3323 1.2273 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 1.2150 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 3.5417 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 2.7153 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 2.8188 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 0.7332 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3173 0.3329 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6907 -2.3108 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 -0.2408 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7291 -0.8275 -0.4017 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2050 -2.8150 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6603 -2.9081 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 0.6981 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -0.1973 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1353 0.2248 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 -1.6373 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8022 -0.4356 -0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1526 -2.3548 -0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6281 -1.9578 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -2.2995 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 1.5935 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4379 1.2740 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7636 -0.6908 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4073 -1.0462 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 -1.1275 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 -1.0749 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2780 3.7246 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 3.4601 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 0.8369 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 1.3421 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 0.1677 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 1.8241 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 4.6041 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0871 3.4412 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 3.0213 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6264 3.0316 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6087 3.4275 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 3.1800 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 3.0062 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1852 1.1328 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 -0.6986 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 -2.8801 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 -0.6390 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 -0.3237 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9166 -2.1013 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 -3.7321 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3488 -2.2574 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0611 -3.8881 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0110 1.7354 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7817 0.4331 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2292 1.3146 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 -0.0356 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3787 -0.0404 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0840 -3.4421 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0752 -2.3891 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1940 -2.3673 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 -3.3730 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -1.8191 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2678 0.8532 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 -2.5008 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 60 1 0 0 0 0
2 27 1 0 0 0 0
2 69 1 0 0 0 0
3 28 1 0 0 0 0
3 70 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 19 2 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 2 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
4.3 InChlKey
LWQQLNNNIPYSNX-UROSTWAQSA-N
4.4 Canonical SMILES
CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)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
