3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
7.0807 1.2762 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6543 -2.9619 -0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 -1.9647 -2.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 -0.8820 0.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8730 -0.4037 0.5346 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4053 0.3161 -0.5461 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9809 0.1524 -0.7513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5947 0.0901 -0.7748 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5997 -0.2253 0.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1322 0.4138 -0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4435 -1.2958 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 0.7847 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 1.1900 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -1.5694 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -1.5013 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 -0.7564 0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1717 -0.1815 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 1.5319 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1920 -1.2339 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 -2.1443 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8466 0.7183 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -0.8584 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 1.8503 -0.1058 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6579 1.2121 0.2502 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1022 1.6016 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 -0.3762 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 -0.3188 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8791 -1.3267 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 -1.9356 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6091 1.9210 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 0.9112 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8232 2.7887 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7224 3.1774 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 1.1598 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 -0.7565 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 0.5813 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 0.4264 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 -2.2139 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -0.5309 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 1.6533 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 0.0080 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 1.4267 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 2.1154 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2899 -1.8828 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 -2.4489 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 -2.3720 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 -1.7491 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 2.3194 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 1.7891 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -0.4819 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6853 -2.1258 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -2.5183 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1231 -2.9903 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0783 -1.9797 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 1.6072 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 0.3692 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 1.0574 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 -1.8735 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 -0.6002 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 -0.8987 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 2.2748 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3520 1.9750 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4169 2.6269 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5593 0.9905 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9416 -0.3031 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8379 -1.1552 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6698 -0.1175 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0574 0.3898 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -1.3274 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 -2.3024 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -1.2198 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9462 -1.3619 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2925 1.0034 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 2.4861 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0367 2.7940 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9421 3.8244 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3208 2.1855 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 3.3842 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4963 3.0973 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9750 4.0348 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7246 -3.7354 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 77 1 0 0 0 0
2 29 1 0 0 0 0
2 81 1 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 29 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 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 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 30 1 0 0 0 0
23 32 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 31 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h10,19-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
HNJKFVJZKCXLRL-XNWPAUOFSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C(=O)O)C)C)(C)C)O)C
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
