3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-6.7560 -1.4058 0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 0.9760 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1493 -0.3866 -0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7291 -0.3602 -0.6988 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0636 0.6414 0.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3675 0.3657 0.5429 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2852 1.7343 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 -0.2662 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 -0.3186 -0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7901 1.7886 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 1.1106 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9331 0.2614 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 1.9627 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -1.1267 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -1.8311 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 1.8152 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 1.9039 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 -1.0214 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9533 -1.3469 0.4521 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3389 -1.2413 0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1303 0.2870 -2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 -0.1412 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 -1.9638 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 1.0576 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5052 -1.3387 0.4081 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0331 0.0746 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 1.9378 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 1.1179 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 0.7755 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 -2.7645 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1442 -2.2971 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 -1.0145 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9922 -0.1887 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 2.7583 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 1.2657 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 -0.6907 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 2.3027 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 2.4147 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 2.4076 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 2.7205 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -0.7643 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 -2.1916 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 -2.3842 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 -2.3413 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8098 2.8164 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6400 1.2800 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 2.9107 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 1.5168 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 2.0625 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -1.6356 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6713 -1.0600 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9902 -1.7560 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 1.3640 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 0.1182 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 -0.1240 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 -0.2443 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4393 0.3688 2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 -1.1542 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 -1.6202 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 -3.0298 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 2.0564 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 0.7755 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -1.6511 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1292 0.0774 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7680 0.4012 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 2.9582 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1079 1.4851 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 2.0124 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 2.1492 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6662 0.7196 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7761 1.1669 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 0.2951 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2377 1.8588 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4168 0.5606 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -2.7967 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 -3.1347 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 -3.4719 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2322 -2.1705 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7623 -2.1196 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9556 -3.3421 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9443 -2.3597 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 81 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 18 2 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 30 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 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
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 31 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
4.3 InChlKey
FSLPMRQHCOLESF-SFMCKYFRSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)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
