3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
-5.2027 -3.8437 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1703 -0.1210 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 1.5585 -0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3734 1.0493 -0.7199 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0305 0.8754 -0.9806 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0700 -0.4298 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5362 -0.5655 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 3.0853 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 1.2254 0.0822 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3759 1.2117 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 1.1021 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5705 3.4909 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6405 2.7034 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 2.6615 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 0.2590 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 0.3160 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2704 -0.6803 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 0.6833 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3281 -1.6510 -0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6050 -0.2133 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6476 -1.4936 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3463 -1.6981 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7494 -3.0680 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9613 0.1666 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -2.4443 -0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0750 -0.5901 0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8249 -2.1017 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7163 -2.4969 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2265 -0.0777 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2132 1.0865 1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 1.5606 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1372 1.2907 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 -1.1291 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 -0.7060 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 -1.1734 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1890 -1.0618 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 3.4403 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 3.6162 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 1.0227 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 0.0564 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 1.1965 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 1.7122 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7292 3.3530 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 4.5625 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 3.0472 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 3.0177 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 3.0152 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 2.7349 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 3.3543 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 0.3480 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 -0.7229 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9553 -0.7693 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 1.7248 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5474 -1.4539 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4421 -1.6896 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -2.0817 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3929 -2.0077 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -3.1255 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3950 -3.7944 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6267 -3.3843 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3637 -2.1927 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0401 -0.3881 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5774 -2.6134 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9333 -2.5022 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9053 -2.4110 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6628 -2.3238 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4176 -3.5267 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4161 0.1945 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 0.6673 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1735 -0.0022 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2309 1.3344 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4170 1.6113 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 -4.3019 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8942 -0.6081 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 73 1 0 0 0 0
2 26 1 0 0 0 0
2 74 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 31 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 7 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 2 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
27 63 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
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-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/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12+/t19-,20+,24+,25+,26-,27-,28+/m0/s1
4.3 InChlKey
HKXBNHCUPKIYDM-HBZIUUSASA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(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
