3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 81 0 1 0 0 0 0 0999 V2000
7.5482 -1.0760 2.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5779 -3.2487 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9618 -1.8335 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 1.6689 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7688 0.4975 0.3888 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4020 0.9704 -0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4327 -0.6815 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0340 -0.4411 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 2.8368 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 0.9044 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 1.6809 -1.3090 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5430 2.1567 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 3.2667 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 2.0954 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 3.0676 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 0.2989 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 0.8597 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6214 0.7188 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 0.5355 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7199 0.1126 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 -0.2522 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1119 0.5538 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6624 -1.0378 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9885 -0.6152 0.9215 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5082 -2.2131 -0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9458 -1.7771 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 -0.5745 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7071 -1.3936 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9437 -1.0086 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4931 -2.6421 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9045 -0.5406 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 -3.5612 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2045 0.6721 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 0.2463 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 0.8388 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 -0.7018 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5561 -1.6421 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -1.1982 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 -0.5291 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 3.7262 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 2.5435 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 1.7999 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 2.4189 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 3.0504 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 1.3987 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3170 4.0080 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 3.7738 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9079 1.7628 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 2.5068 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 3.0745 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 3.8017 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 3.4416 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 -0.5826 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 0.5228 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7905 1.5501 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 0.8751 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9092 -0.5879 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5801 1.0341 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0662 1.3044 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0204 -0.2669 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0590 -2.6507 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4984 -2.6388 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4540 -1.4897 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1360 -0.2192 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3986 -0.1272 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 -1.8586 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1401 -1.7981 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7021 -3.6692 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4131 -3.2412 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3358 -2.3407 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7349 -0.2015 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8058 -1.1669 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0624 -1.0607 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -4.4491 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3798 -3.0687 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4759 -3.8982 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0370 1.2390 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3482 1.3490 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5031 0.3784 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 67 1 0 0 0 0
2 25 1 0 0 0 0
2 68 1 0 0 0 0
3 28 1 0 0 0 0
3 73 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 34 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 53 1 0 0 0 0
17 19 2 0 0 0 0
17 54 1 0 0 0 0
18 20 2 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 27 2 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 33 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 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,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-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/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
4.3 InChlKey
LVLLALCJVJNGQQ-SEODYNFXSA-N
4.4 Canonical SMILES
CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
4.5 lsomeric SMILES
CCC(CC)(/C=C/C=C/[C@@H](C)[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)O
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
