3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
-8.4972 -2.2081 2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0229 -0.8203 2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 -3.4552 -0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 1.7504 -0.2658 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9289 0.9800 -0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3003 0.5655 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4788 -0.2957 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -0.5034 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 2.7697 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 1.7390 -1.2650 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7133 1.0097 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1187 2.4791 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 2.7276 1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 2.3166 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2459 0.8232 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 3.0174 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 0.3269 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9245 0.3235 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -0.5266 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 0.7682 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 -0.9638 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2431 0.0849 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0502 -1.8864 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6370 0.5562 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1780 -1.1795 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 -0.5493 0.9447 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9980 -2.2921 -0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4384 -1.8380 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7030 -3.2130 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2122 -1.2078 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 -1.2988 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 0.6647 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 0.1575 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -1.1598 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 -0.2002 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -1.5131 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -0.3794 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 2.5965 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 3.7925 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 2.0251 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 2.9036 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 3.3135 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 1.8131 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 3.7053 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 2.0171 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 2.2435 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 3.1145 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9794 -0.0377 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9913 1.3808 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2915 3.4496 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 3.7941 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 2.8378 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.6309 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 -0.2798 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 1.1792 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8844 0.0539 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8835 -1.4012 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 1.7018 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1117 -0.0740 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0704 -1.4695 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5926 1.4161 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1246 0.9001 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5271 -0.2136 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -2.5908 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9704 -2.6396 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9659 -1.6942 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8628 -3.7028 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4445 -3.0835 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5467 -3.9107 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1101 -1.8358 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4782 -0.2642 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9783 -1.0023 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7706 -2.6597 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 -2.2368 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -0.4647 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0784 0.0081 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5567 -4.1351 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 73 1 0 0 0 0
2 26 1 0 0 0 0
2 76 1 0 0 0 0
3 27 1 0 0 0 0
3 77 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 32 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 18 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
16 52 1 0 0 0 0
17 20 1 0 0 0 0
17 53 1 0 0 0 0
18 19 1 0 0 0 0
18 54 1 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
19 57 1 0 0 0 0
20 22 2 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 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 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 74 1 0 0 0 0
31 75 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)-7-hydroxy-7-methyloctan-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/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1
4.3 InChlKey
WKTIGYIYJKESCJ-JJWMBMNSSA-N
4.4 Canonical SMILES
CC(CCCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCCCC(C)(C)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
