3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
4.4473 0.0385 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 -3.3048 -1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6851 3.0067 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4259 2.3189 1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3170 -1.1265 0.8269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 2.0310 -1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7287 2.2019 0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2967 0.2768 2.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 1.0505 -0.4429 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5170 -0.0158 0.4524 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0684 0.0489 0.5131 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7458 0.4719 -0.7754 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6735 0.0844 -0.9555 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4076 1.3299 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -1.0353 -1.2901 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5881 0.2217 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -0.0055 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -1.1863 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 -0.1472 1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9515 -0.1855 0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6256 1.5711 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7727 0.8297 -0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7135 -1.1808 -0.1044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4034 2.4198 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0982 1.1924 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 1.2966 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 -1.5237 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7330 -0.2446 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6717 -0.7334 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3788 -1.6340 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2048 0.3031 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8547 -1.9037 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 -2.4005 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 -0.6203 -2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7171 -0.6231 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9209 2.1124 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4199 -3.0135 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9218 -2.4029 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8467 -0.1751 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5544 1.1713 0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0727 0.9900 0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7179 -1.3876 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5202 -0.1178 0.9617 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6861 -0.9880 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 1.0279 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 2.2563 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 1.5132 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 -0.7211 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0565 0.4701 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 -2.0726 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 -1.0573 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 0.6934 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 -1.0565 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2362 -0.0392 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 1.8227 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6073 2.5000 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 -1.9992 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1728 2.4039 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 3.2203 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 2.7462 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6143 2.0239 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1780 0.3543 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 1.2221 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 1.4306 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 2.2122 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 -1.0261 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 -2.6005 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2637 -0.5526 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 -0.4555 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 -1.1192 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 -1.5855 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2598 -1.8210 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7181 -2.3524 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9317 1.1109 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2115 -0.2579 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 -2.8153 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 -2.3395 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 -1.2796 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 -0.6600 -3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 0.4022 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7243 -0.0654 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7631 -0.8871 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 -3.9251 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4338 -2.7026 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4465 -3.2730 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3616 -3.3363 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9575 -2.5936 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5016 -1.6688 2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 -0.5580 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 -4.1577 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7939 3.8441 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2475 1.6572 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3853 0.7505 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9270 -1.8051 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9613 -2.1501 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5944 -0.3022 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4109 1.6150 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6868 2.0422 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6192 -0.4405 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 39 1 0 0 0 0
2 33 1 0 0 0 0
2 90 1 0 0 0 0
3 36 1 0 0 0 0
3 91 1 0 0 0 0
4 36 2 0 0 0 0
5 39 1 0 0 0 0
5 42 1 0 0 0 0
6 40 1 0 0 0 0
6 97 1 0 0 0 0
7 41 1 0 0 0 0
7 98 1 0 0 0 0
8 43 1 0 0 0 0
8 99 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 23 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 28 2 0 0 0 0
18 27 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 28 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 31 1 0 0 0 0
22 36 1 0 0 0 0
23 27 1 0 0 0 0
23 57 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
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
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 32 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 35 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
32 38 1 0 0 0 0
33 76 1 0 0 0 0
33 77 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
35 81 1 0 0 0 0
35 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 40 1 0 0 0 0
39 89 1 0 0 0 0
40 41 1 0 0 0 0
40 92 1 0 0 0 0
41 43 1 0 0 0 0
41 93 1 0 0 0 0
42 43 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
43 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aS,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23-,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1
4.3 InChlKey
QUBNLZCADIYAFW-IQLUPVJSSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]([C@@]([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)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
