3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
6.0776 -2.0746 0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3862 -1.5815 -0.6753 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5291 0.6360 -0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 -1.1426 2.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 1.1726 0.4329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1343 0.4371 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0522 0.2208 -0.5509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7440 -1.0571 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 -1.1654 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 2.5698 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 0.8694 1.6851 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3370 0.7084 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 1.2800 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 3.1037 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 2.1087 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 0.0206 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3442 2.3689 1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4619 0.0064 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 0.0801 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4130 -0.7384 0.4191 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7739 0.5113 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2146 -0.7837 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9012 -0.1914 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 0.3849 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4312 -1.4522 -2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7128 0.5927 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9098 -1.5426 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 0.2166 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9066 -1.7863 0.8729 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2967 -1.2457 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 -2.5266 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 0.5966 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 0.2403 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -1.6713 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 -1.4359 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -1.9501 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -1.4235 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 2.5300 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 3.3195 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 0.6932 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9808 1.5565 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 2.0404 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 0.3371 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 3.3664 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4063 4.0353 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 2.0526 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 2.5605 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0878 -1.0183 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9880 0.3693 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 2.6156 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 2.6882 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 2.9727 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3502 -0.9583 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 -0.3295 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3448 1.1195 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0560 -0.3455 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 1.5005 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3486 -2.3846 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6665 -0.1097 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2016 1.4489 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0601 -1.5419 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1392 -2.4759 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 -0.8876 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8893 1.2499 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2769 1.0832 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3989 0.5011 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 0.8620 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9969 -2.8544 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8998 -1.1614 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9603 -1.3172 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7541 -1.8579 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1723 -3.5234 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 -2.3979 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1356 0.5216 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 -1.5292 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 58 1 0 0 0 0
2 22 1 0 0 0 0
2 69 1 0 0 0 0
3 28 1 0 0 0 0
3 74 1 0 0 0 0
4 29 1 0 0 0 0
4 75 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 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 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
21 23 2 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
28 30 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 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-[(2R)-5,6-dihydroxy-6-methylheptan-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/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25?,27-/m1/s1
4.3 InChlKey
WFZKUWGUJVKMHC-QPGHTDHKSA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=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
