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
-6.2344 -2.6609 0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2856 0.0066 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 -2.2215 -1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 1.3972 -0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2624 0.8735 0.4515 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0180 0.8793 1.0721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9415 -0.5425 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -0.5748 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7888 2.9344 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 0.8864 -0.5440 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4534 1.2633 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 0.8013 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 3.3940 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6423 2.7605 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 2.3092 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6594 0.3078 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 0.4036 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7097 -1.4493 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2912 -0.7819 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5345 -1.3541 0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0835 -1.4468 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5814 -0.2517 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 0.8175 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 -0.0431 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 0.4200 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 -1.4884 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9190 -0.3792 -0.9807 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3877 -2.3317 -0.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8321 -1.8847 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0504 -2.0442 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 1.4803 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 1.3869 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 -0.7434 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 -1.3281 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0577 -1.2447 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 -0.9521 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 3.3722 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 3.3722 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 0.2762 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 0.9505 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7359 -0.2766 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 1.2677 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 4.4858 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 3.1607 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 3.2048 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 3.0956 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 3.0468 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 2.5950 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 2.3776 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 0.8224 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 -0.6469 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5268 -2.0762 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8955 -1.2986 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8077 -0.7593 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2005 -1.3516 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8347 -2.0649 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3616 0.6454 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9954 -0.0676 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0869 1.8635 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9772 -3.2180 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3016 1.4875 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8805 0.3246 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4314 -0.1471 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 -3.3908 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2601 -2.4231 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4585 -2.1365 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 -3.1231 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 -1.4629 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3078 0.9611 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0795 -2.7736 -2.3390 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,5R)-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-CIJZWTHJSA-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
