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
6.2672 1.8028 1.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4586 1.7849 -1.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 -1.2228 -0.5477 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1471 -0.4242 -0.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0248 -0.2649 0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6994 1.0405 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2492 1.1163 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 -2.6008 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1712 -0.8673 -1.6276 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4344 -0.7638 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 -1.4201 -1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 -2.9022 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 -2.2575 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4354 0.0182 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -2.3473 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 0.0197 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1842 0.1040 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3891 1.0456 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -0.4814 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1803 1.2664 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 0.3025 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8597 1.7881 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3199 2.2735 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7126 -0.0431 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3019 -0.2147 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8592 2.2578 -0.6727 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3127 0.2418 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2748 1.7595 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6405 -1.0116 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 -0.5002 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 -0.2442 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 1.7204 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 1.3536 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1279 1.9130 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 1.3399 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8684 -2.6800 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 -3.4078 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 -0.7635 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 -1.8470 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8359 -2.1049 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -0.4800 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 -2.5449 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -3.9878 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 -2.7423 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 -2.4794 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1609 1.0313 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1235 -0.3566 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -3.0123 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -2.6063 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 -2.5831 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3486 1.0775 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5206 0.4742 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5170 -0.8972 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0698 0.6694 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0218 2.0207 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 -1.5463 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8830 2.1381 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 2.3125 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8276 2.4619 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0604 1.9204 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9338 3.2407 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3482 -0.5710 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3036 0.1443 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9004 -0.7091 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8602 3.3520 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1149 -0.2691 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3291 -0.0462 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 1.9474 2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9449 2.0192 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6542 2.2576 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 -1.3694 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9184 -1.3233 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 0.8226 -1.9142 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,3E)-3-[(2E)-2-[(1R,3aS,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-WIFPIRAHSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric 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
4.6 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
