3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-5.9148 -1.2100 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3763 1.0690 -0.2975 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0611 -0.3518 -0.2044 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1708 0.9520 0.2076 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6438 -0.4275 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2913 0.6524 0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9264 -0.1639 -0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1836 2.0624 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2821 -1.3837 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 2.0522 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 0.6281 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -1.5065 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9421 2.2940 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -1.8463 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -0.2447 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 1.0737 -0.3476 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4028 1.6284 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 2.2209 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 0.6210 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 -0.8359 0.5948 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0756 -0.2736 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 -1.8577 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5950 0.9883 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2742 1.2090 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5529 1.5244 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0277 -1.3855 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4984 -1.5431 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4043 1.4172 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3170 -0.3186 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0490 -2.7915 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6327 -1.7491 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4968 -2.5037 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9252 -0.6684 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 0.3821 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 0.1316 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8138 3.0851 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 1.8312 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 -1.1218 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -2.3745 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 2.7789 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9073 2.4145 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 -1.9332 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 -2.2314 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 3.0940 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 2.6130 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -2.3486 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 -2.4962 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1969 1.0414 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 1.6826 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 2.6601 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 3.1839 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5167 2.1271 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 -0.2385 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 0.3825 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 1.4728 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2650 -0.9098 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0597 -0.7052 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 0.7653 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 -0.7907 -2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 -2.8802 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 -1.6297 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4952 1.0832 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2227 1.8321 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8523 0.6177 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9367 2.2424 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3638 1.2128 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2937 1.2381 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6443 1.4598 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2877 2.5793 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 -2.2981 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 0.6058 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 1.6045 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 2.3200 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5173 -0.3721 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3003 -0.3150 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5263 -3.7011 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9359 -2.7120 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1148 -2.9299 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 -2.6514 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 -1.8615 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2187 -0.9070 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1694 -2.5790 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0935 -2.6780 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7384 -3.2809 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 22 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 26 2 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 29 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 70 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene
4.2 InChl
InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3/t21-,23+,24-,25+,28-,29+,30-,31-/m1/s1
4.3 InChlKey
YZBNXQLCEJJXSC-LZBBLKFASA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC)C)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)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
