3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 87 0 1 0 0 0 0 0999 V2000
7.1582 -2.9416 -1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8067 -0.6293 0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0642 2.1344 -0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 0.2809 2.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 -3.7295 -1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 1.6446 0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6002 0.7101 0.3794 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3772 0.5838 -0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9400 -0.4768 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 -0.4916 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 2.6166 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 1.3314 1.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0553 1.2075 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9546 2.4608 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 2.7162 -2.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 2.5009 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 0.3151 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3079 2.5518 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 0.6859 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4923 -0.3946 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5384 -1.4140 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 1.2971 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2025 -2.2422 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 0.7754 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 1.4693 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1776 -3.2881 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8971 -1.3607 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 -0.4689 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8126 1.5951 0.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7211 -0.4354 1.3841 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0481 0.2416 1.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0907 -1.5975 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0967 -1.8528 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9242 -2.7445 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2038 -3.0511 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 0.3251 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 0.1085 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -1.4192 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 -0.3710 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -1.4766 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 -0.2652 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9007 3.6278 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 2.3143 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 1.6894 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0277 3.0088 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6950 3.2098 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 1.8270 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 3.6898 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 1.9649 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 3.3490 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 2.5103 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6355 0.8306 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4404 -0.4398 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 3.4146 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2365 2.8791 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5570 2.3295 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1252 -0.2090 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7312 -0.9166 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9598 0.3506 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3166 -0.8941 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0446 -2.1080 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 2.2375 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3755 0.9079 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6943 2.4678 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6661 -3.9740 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0080 -2.8179 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5893 -3.9055 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6511 -0.7161 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1820 -0.7343 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3940 -1.9730 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3830 2.3002 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8403 -1.4332 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6424 0.4376 1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5648 -3.4690 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 -2.5112 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 -1.6735 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8886 2.9911 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 1.1702 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2083 -2.4312 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6607 -1.6561 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1508 -3.6776 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8728 -2.2486 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8210 -3.7012 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9736 -2.1401 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5523 -3.9117 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 74 1 0 0 0 0
2 31 1 0 0 0 0
2 33 1 0 0 0 0
3 29 1 0 0 0 0
3 77 1 0 0 0 0
4 30 1 0 0 0 0
4 78 1 0 0 0 0
5 35 1 0 0 0 0
5 85 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 22 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 24 2 0 0 0 0
22 62 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
29 31 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 35 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
4.3 InChlKey
FZEXGDDBXLBRTD-AYIMTCTASA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)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
