3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-3.1628 2.2560 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0272 0.7117 -0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 2.8829 0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 1.2999 -1.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 -2.8855 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 -1.3628 2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 -1.0856 -0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2982 0.2368 0.3073 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8786 0.1065 0.5881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9645 -0.6797 -0.6488 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4887 -0.7166 -0.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3193 -1.9187 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 0.3152 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 -2.0906 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0591 -0.7634 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 0.4669 0.2765 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5261 1.5364 0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5088 1.0606 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 -1.9613 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -0.8733 0.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3073 -1.7051 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -1.9742 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 0.6952 -0.6679 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0586 1.5339 0.4877 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9785 1.0455 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 -0.5322 1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 1.6541 -0.5593 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8369 0.0121 -2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4557 -0.6456 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3024 1.8945 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7259 -1.6373 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4791 -1.3809 -2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0277 0.5931 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9725 -1.7044 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 2.9594 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1576 2.6565 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 0.8419 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1919 -0.1602 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8703 -2.9112 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 -1.4483 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 -2.6727 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 -2.7013 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 0.7568 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1241 2.1069 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 0.7252 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8156 2.1100 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 -2.5557 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 -2.6104 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8089 -2.6740 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 -1.2076 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 -1.5583 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 -2.9835 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -2.1286 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3521 1.2021 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 1.2401 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 1.7116 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 -1.6206 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4427 -0.2717 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 -0.1931 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 -0.6516 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 0.3053 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 0.9244 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 -1.5032 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5712 -0.5229 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2714 2.5180 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7843 -1.8102 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 -1.1780 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 -2.6229 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5590 -1.3061 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2391 -2.4469 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -0.8733 -2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9442 0.4680 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1025 0.6626 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 3.1421 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0148 2.8511 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 3.2853 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 3.7714 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3924 0.4381 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1007 3.1981 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3334 2.0609 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 2.9028 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6893 3.5995 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 2.0919 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 -3.4377 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 78 1 0 0 0 0
3 24 1 0 0 0 0
3 79 1 0 0 0 0
4 27 1 0 0 0 0
4 83 1 0 0 0 0
5 34 1 0 0 0 0
5 84 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 18 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 25 2 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
16 43 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
27 35 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aS,6aS,6bR,8aS,10R,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
VULLSLYDWNGNKZ-VVEUJWIUSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
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
