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
-6.7946 0.8594 -1.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 -0.9220 0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4983 0.3283 -0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8267 -0.7158 0.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4507 0.6046 0.6906 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0438 0.1250 -0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6612 -1.2064 -0.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8805 0.6784 0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9504 1.6281 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5759 1.8187 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -2.2184 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8830 -0.4596 0.4628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7022 -1.9732 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 -2.4290 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 1.3383 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 -1.7782 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 -1.1077 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 0.5151 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -1.4117 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5560 0.6669 2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 1.1460 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 2.0388 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8913 -0.5899 -0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6437 -0.2160 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8341 -1.2315 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -0.1255 1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 2.0131 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5857 0.7694 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 1.2846 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7995 2.2579 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9545 -1.6878 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -0.5814 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 0.0470 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 0.5017 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 2.5080 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 1.6717 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 2.7060 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8079 2.0885 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 -2.2361 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 -3.1022 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -2.6879 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7603 -2.4934 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9828 -2.7417 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 -3.2965 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 1.5725 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 2.2261 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 -2.6554 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0648 -1.8788 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 -0.1768 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 -1.7973 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9627 -1.5180 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3048 -0.4094 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 1.2262 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 0.9074 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8190 -1.6648 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1052 -2.2759 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -0.2961 2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 1.0232 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 1.3942 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 2.8492 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9865 2.2995 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 -0.8093 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 -0.2060 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 -0.3802 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2066 -0.2883 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 -1.4844 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 -2.0132 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4049 0.7142 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 0.1112 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3300 -0.9843 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 2.0578 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3507 2.8958 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 0.5111 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4270 1.2040 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2560 2.2574 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 2.2247 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8347 2.1531 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 3.2512 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 -2.6837 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5945 -1.7068 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6131 -1.5222 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 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 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 27 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 28 1 0 0 0 0
23 31 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 28 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
29 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
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,6aS,6aS,6bR,8aS,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26-,27+,28-,29+,30-/m0/s1
4.3 InChlKey
OFMXGFHWLZPCFL-AHMRVBTRSA-N
4.4 Canonical SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC(CC5)(C)C)C)C)C)C)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
