3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
5.1607 1.8618 1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 2.7030 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -2.9904 -0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 -1.6854 -2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 -0.9776 0.1894 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2821 0.2130 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8424 -0.0065 -0.7198 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9713 -0.4024 0.6937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4586 -0.5221 0.6348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2921 -1.5846 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 0.3563 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 -1.8307 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0305 -0.5217 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 0.5390 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5124 0.7885 -1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 1.3722 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 -1.5699 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 -0.7716 -0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2634 -2.1260 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3539 -1.2762 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5587 0.8929 0.3424 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9732 0.8545 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 -0.9529 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 1.3717 -1.0094 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8118 0.6169 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 1.7953 0.3479 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4417 -0.5960 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2481 1.9046 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7111 -1.6019 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 -0.8175 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 0.6189 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -1.8372 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0360 3.0874 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7953 3.0945 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 1.0153 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 0.2101 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 -2.5258 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -0.9234 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 -2.2051 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8958 -2.6328 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5087 0.7326 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 0.2084 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 1.8053 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1023 2.1545 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1796 1.6931 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -1.8667 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 -2.4661 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 -2.4474 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 -3.0338 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 -1.8496 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 -2.1926 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 -0.5467 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6548 0.9094 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 1.3654 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -0.7127 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -2.0011 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3627 -0.8933 -2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 0.7537 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3008 1.5347 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 0.9227 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 0.1996 2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 1.6897 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9212 -1.4832 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8467 -0.5056 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 2.0366 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6270 -1.4200 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 -2.5966 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7860 -1.6447 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3018 -1.8668 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 -0.2005 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5268 -0.6111 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9812 0.6943 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6444 0.4852 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 3.2778 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 3.9557 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 3.0438 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1941 1.9148 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1427 2.9626 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4194 3.0900 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5229 4.0471 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8899 3.0660 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 -3.6932 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 77 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 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 19 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 17 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 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 22 2 0 0 0 0
12 39 1 0 0 0 0
12 40 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 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 24 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 33 1 0 0 0 0
26 62 1 0 0 0 0
27 31 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 31 1 0 0 0 0
28 34 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-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-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
4.3 InChlKey
HFGSQOYIOKBQOW-RFMFWNHYSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)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[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)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
