3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
6.9193 1.3984 0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 3.3506 0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5953 -1.2663 -0.2366 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4768 0.0638 -0.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9184 -0.9005 0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5844 0.1595 -0.8901 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9779 -0.2968 -0.6579 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6369 -1.4955 0.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9351 0.6228 -0.1889 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8425 1.0324 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6289 1.3806 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 -2.1637 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 -0.5327 0.2080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8689 -2.0956 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 -2.5802 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 0.9066 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 -1.6414 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 -2.0848 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 0.8233 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 -1.0118 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 1.2484 0.2574 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8551 -0.3576 -2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 1.7848 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 0.0963 1.1647 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5670 -0.0043 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6032 -2.2321 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6566 -1.1827 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7785 2.3669 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 1.2814 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 2.2155 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1872 1.9897 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0705 -0.8749 1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 -0.4264 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -0.6567 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 1.0529 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 1.9844 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 0.6259 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 2.0346 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 1.9965 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -1.6764 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6198 -3.0927 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -2.6326 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4173 -2.8289 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6180 -3.4208 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0249 -3.0372 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 1.8086 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5393 0.6497 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -1.2832 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 -2.5241 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -1.4983 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -2.9448 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -2.4943 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 1.8343 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 0.3175 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4539 0.9683 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 -0.5949 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9869 -1.8720 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 -0.1319 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 0.1174 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 -1.4364 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 2.5991 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 1.4557 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 0.5199 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3118 -0.4926 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1172 0.2768 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 -1.5595 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 -2.6974 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1559 -3.0272 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -0.4589 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 -1.9580 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 -1.6890 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 2.8868 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3613 3.0933 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 1.7703 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 2.5507 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8506 2.8837 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6886 1.3439 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9433 2.2996 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7187 -1.2734 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7236 -0.3601 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6108 -1.7120 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 3.9570 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 30 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 10 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 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 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
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 25 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 25 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 28 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 29 1 0 0 0 0
24 32 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bS)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1
4.3 InChlKey
NAOCHKKFDYTOII-MGIZKUGISA-N
4.4 Canonical SMILES
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)C
4.5 lsomeric 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]4C[C@](CC5)(C)CO)C)C)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
