3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
5.8365 -1.3385 -0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1876 0.7915 -2.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 1.9332 -1.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7334 1.7947 -0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -3.0006 0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 -2.0892 1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 -0.9449 -0.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5915 0.0133 0.7393 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1692 -0.1800 0.8728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6494 -0.3348 -0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7623 -0.1962 -0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6126 -1.0720 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 0.1286 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 0.4196 0.7634 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1131 -1.3158 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -0.7132 0.0334 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8318 0.1059 2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 -1.3249 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3228 -0.1171 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 1.0699 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -0.9612 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 -2.3752 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 1.8504 0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6491 0.2789 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5487 -1.4279 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1390 -0.4029 -0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5271 0.9282 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 1.1534 1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 2.0820 0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8323 1.0349 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4466 0.9858 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7109 0.2147 -2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0737 -1.3991 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 -1.9857 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4819 2.9482 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 3.4459 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 1.0182 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 0.7470 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 -1.8776 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 -0.1606 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 0.4176 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5408 -1.3452 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2937 -2.3051 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 -0.7789 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2017 0.9649 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 -2.3141 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 -1.4961 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 1.9811 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 1.0950 2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 -1.7927 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 -0.0980 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6414 -2.7743 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -3.0984 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 -2.4141 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 1.9413 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 0.5820 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 -2.3401 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5229 -1.3329 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 -1.6099 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5657 -0.4898 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 2.1250 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7466 0.3900 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0915 2.0404 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1835 1.0457 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5325 1.1472 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4791 -0.6062 -2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 1.1140 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 0.4047 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6926 -2.2707 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1404 -1.3083 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0349 -1.6138 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 2.9555 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 3.9397 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3968 2.8213 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 3.6011 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2287 3.5253 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8137 4.2655 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7854 -1.1339 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1216 1.5989 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 -3.8327 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 78 1 0 0 0 0
2 27 1 0 0 0 0
2 79 1 0 0 0 0
3 27 2 0 0 0 0
4 30 2 0 0 0 0
5 34 1 0 0 0 0
5 80 1 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 24 2 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 26 1 0 0 0 0
16 34 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 30 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 28 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 29 1 0 0 0 0
23 35 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 31 1 0 0 0 0
26 60 1 0 0 0 0
28 30 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 36 1 0 0 0 0
29 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-4-hydroxy-1,2,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid
4.2 InChl
InChI=1S/C30H44O6/c1-16-15-22(32)29(24(33)34)13-14-30(25(35)36)18(23(29)17(16)2)7-8-20-27(5)11-10-21(31)26(3,4)19(27)9-12-28(20,30)6/h7,16-17,19-20,22-23,32H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,17+,19+,20-,22+,23+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
UYBXAQMZXHETFV-ZPPUMIHBSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=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
