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
0.1586 -3.9385 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0536 -1.3116 -1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 2.3575 -0.0371 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3707 0.8478 0.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1247 2.8497 0.8409 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0451 0.7812 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 2.0749 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 2.5636 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 0.1214 -0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1835 2.6866 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6027 3.1114 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 3.7313 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 3.4900 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 -1.3582 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 0.2912 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 1.8869 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4929 -2.1936 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 -3.6293 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3978 1.7408 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 -4.5467 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 0.9409 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6394 0.7777 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 -5.9382 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 -4.6606 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 0.1396 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 -0.6923 -1.1110 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7936 -1.3092 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 -1.4639 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 0.6496 2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 0.3637 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 3.9213 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 -0.0922 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 0.7084 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 1.8931 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 2.6665 2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 1.6743 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0026 2.7754 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 0.5707 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8693 2.9371 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 4.1922 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 2.8309 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 3.8939 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 4.6537 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 4.4543 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 2.9748 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 -1.4179 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 -1.8212 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3778 1.2748 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7720 -0.4093 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 0.0599 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 1.2617 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 -1.7540 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 -2.1973 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4959 -4.0864 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 -3.5786 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 2.3078 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 1.2572 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4805 1.2940 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 -6.5510 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 -6.4630 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4251 -5.8676 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 -5.0295 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 -5.3476 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0738 -3.7004 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9811 -0.7443 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 -1.8273 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -1.8112 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5755 -4.5080 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2479 -2.5300 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 -1.0997 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1474 0.0205 3.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 1.7018 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3348 -2.2320 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 68 1 0 0 0 0
2 26 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 23 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
4.2 InChl
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25-,27-/m1/s1
4.3 InChlKey
JWUBBDSIWDLEOM-LBFATEQNSA-N
4.4 Canonical 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](CCC3=C)O)C
4.5 lsomeric SMILES
-
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
