3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
7.9611 1.2054 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7340 -2.8854 -1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 0.9129 -0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6501 0.0657 -0.5327 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5453 0.1214 0.5407 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1427 -1.3934 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7115 -1.3326 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5448 2.3556 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 0.3119 -1.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8040 0.7443 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 0.9398 -1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 3.0322 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7102 2.1909 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8808 -0.5547 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0057 1.7924 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 0.1168 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 -0.4060 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9226 -1.3452 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 0.7519 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7979 -1.1452 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4277 0.1238 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7405 0.8317 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 -1.2727 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3138 0.2886 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0027 -1.5234 2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6972 0.6515 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5120 -1.4975 -0.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8635 -0.8279 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 -2.2525 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 0.2698 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 0.1934 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 -1.8703 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 -1.9974 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5784 -2.0319 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -1.6113 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0498 3.0026 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 2.3548 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 0.0630 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 1.5962 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 -0.0522 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 1.3044 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 3.2484 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 4.0023 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 2.1982 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6527 2.7301 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5208 -0.3326 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 -1.6095 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 2.4009 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 1.9244 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2286 2.1997 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -0.8964 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 0.6343 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0804 -0.6103 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5809 -2.3867 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5423 -1.1791 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2985 1.7839 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6590 -1.8199 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2063 0.4434 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5987 1.9047 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 0.9993 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0556 0.3487 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8002 0.6152 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1962 -0.8152 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6626 -1.5345 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5678 -2.5238 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3188 1.2003 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0838 -1.0751 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5180 -0.9415 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3952 -1.3491 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 -3.2886 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 -2.0717 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5553 1.0803 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 -3.2451 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 72 1 0 0 0 0
2 27 1 0 0 0 0
2 73 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 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 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 21 2 0 0 0 0
19 56 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 29 2 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26-,27-/m1/s1
4.3 InChlKey
OFHCOWSQAMBJIW-FLFCXVRSSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)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
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
