3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 93 0 1 0 0 0 0 0999 V2000
-6.5049 -0.7157 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 -1.9137 -0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 -2.3907 0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9735 -1.4720 1.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 0.6810 -0.8774 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9236 0.8655 0.5625 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4971 0.6186 0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1223 -0.1451 -0.8516 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2410 1.2077 -0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2762 0.0102 -1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 0.3114 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 0.6594 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8337 1.0792 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4476 0.6671 0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0977 0.2273 1.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 0.0553 -2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8678 -0.8792 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1600 -0.3274 -0.8979 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3087 -0.6316 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 2.1234 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2661 -0.1721 0.2942 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3703 0.4567 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 1.3682 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2221 -1.2853 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -1.6762 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3467 1.0847 1.2855 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5217 0.2610 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6773 1.6861 0.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4537 2.3514 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 1.0472 -1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4093 0.7192 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 -1.6639 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 -0.0122 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6107 2.1576 1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2600 -1.3405 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1741 -3.1548 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5225 -1.8582 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 1.9437 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 2.2850 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 -1.0274 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -0.0397 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 1.4818 -2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 -0.1014 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 1.6074 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -0.8372 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3658 0.7002 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 1.1181 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 -0.3161 -3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 -1.1291 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1047 -1.5344 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.7098 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 -0.2946 -3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 2.6117 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 2.7704 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2181 2.1167 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4014 0.1397 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 0.7995 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 2.4496 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3740 1.0456 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 1.1911 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0850 -1.6237 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -2.1750 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 1.9016 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2931 -2.0482 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 -1.9503 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 -2.2960 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3225 1.1458 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 -0.4195 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 2.5799 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 2.5421 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 2.2710 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 3.2423 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 0.0861 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0624 1.8422 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5542 1.2021 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8529 -0.0986 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2698 1.2455 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4055 -0.6837 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 0.4443 3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 -0.6255 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0073 1.3207 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 2.8356 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4649 2.7006 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2642 -3.2178 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 -3.9925 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8689 -3.1942 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0995 -1.0274 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1259 -2.3541 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2812 -2.5857 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 35 1 0 0 0 0
2 32 1 0 0 0 0
2 36 1 0 0 0 0
3 32 2 0 0 0 0
4 35 2 0 0 0 0
5 6 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 38 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 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 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 1 0 0 0 0
11 22 2 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 24 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 33 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 31 1 0 0 0 0
28 34 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 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
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 37 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
4.2 InChl
InChI=1S/C33H52O4/c1-20-12-17-33(28(35)36-9)19-18-31(7)23(27(33)21(20)2)10-11-25-30(6)15-14-26(37-22(3)34)29(4,5)24(30)13-16-32(25,31)8/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21-,24-,25+,26-,27+,30+,31-,32-,33-/m0/s1
4.3 InChlKey
HLBZSQOUBVLLLL-AQBSLOBJSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@@]3(CC[C@@H]5[C@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@H]2[C@H]1C)C)C(=O)OC
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
