3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-6.1519 -2.1195 1.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 2.0137 2.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 -2.4032 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 -1.3240 1.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 -5.7531 0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 1.6785 -0.9000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2221 -0.3958 -0.9469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8752 0.2869 -1.4961 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8841 0.5025 0.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1136 1.4804 0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5078 2.5303 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 -0.0298 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 1.9535 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0230 -1.8109 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0109 0.6705 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4237 2.8591 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 -1.4872 1.3114 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2994 -2.4000 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9134 2.5194 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -0.6782 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 -0.5952 -2.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 2.1765 0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3307 0.9980 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 0.6762 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 2.7446 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 -0.4927 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5093 0.8352 2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 0.0644 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 0.2602 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0319 1.6801 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 -0.2624 -0.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3677 3.3097 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 0.8555 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6760 -0.8639 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0412 -1.3713 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 -3.5278 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 -4.5802 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 0.5485 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 0.4905 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 3.5481 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 2.6758 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 2.5776 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 2.0424 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 -1.7819 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -2.5160 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 3.3190 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 3.5721 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2810 -1.4494 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 -2.6614 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 -3.3605 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 2.0531 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6129 3.5377 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 2.6303 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9578 -1.5750 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 0.3549 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -1.1792 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5594 -1.1472 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 1.2358 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 0.4206 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -0.2742 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 3.7354 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 2.1275 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 -1.2759 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8334 1.8467 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6322 0.9194 2.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3154 0.3909 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4966 1.0166 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3692 -0.0038 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5209 -0.7444 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 -0.5526 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 0.9615 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 4.1731 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 3.6510 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.0099 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7230 1.5480 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7794 0.4569 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9181 -2.9918 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1606 -0.0932 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3093 -1.6359 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4474 -1.3252 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 -3.9320 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 -3.2008 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 -4.1613 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4543 -4.8682 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 -6.4230 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3046 -5.4903 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 77 1 0 0 0 0
2 30 2 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 35 2 0 0 0 0
5 37 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 23 2 0 0 0 0
15 26 1 0 0 0 0
16 25 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 26 2 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
22 30 1 0 0 0 0
22 32 1 0 0 0 0
23 29 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 33 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
36 37 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-aminoethyl (2S,4aR,6aS,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-4-oxo-3,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylate
4.2 InChl
InChI=1S/C32H49NO4/c1-27(2)22-10-13-32(7)23(30(22,5)12-11-24(27)34)9-8-20-21-18-28(3,26(36)37-17-16-33)19-25(35)29(21,4)14-15-31(20,32)6/h8-9,22-24,34H,10-19,33H2,1-7H3/t22-,23-,24-,28-,29+,30-,31+,32+/m0/s1
4.3 InChlKey
DOKJVTCSBRXQNS-CWOZHSRESA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@H]2C=CC4=C5C[C@](CC(=O)[C@@]5(CC[C@]43C)C)(C)C(=O)OCCN)C)(C)C)O
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
