3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-3.6790 1.5295 1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5102 -2.9736 -0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -1.6050 -2.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 3.0774 -0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9186 1.0725 0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 -1.0471 0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8347 -0.5856 0.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3920 0.2330 -0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9583 0.0950 -0.7031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1054 0.4446 -0.3413 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5701 0.2908 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6005 -0.5635 0.5644 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4759 -1.7370 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -0.8556 0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6848 -1.8419 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 0.8605 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9510 -1.9265 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 -1.5605 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 1.7205 0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4518 -2.0920 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 0.8936 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 -0.5634 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 0.2565 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 -0.5861 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 1.9061 -0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3079 -0.6326 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 1.4785 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9192 0.5662 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 -1.8240 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 0.7945 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8990 2.9992 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8197 1.8058 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 -0.7448 2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 -1.6712 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0207 2.7861 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 0.9706 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3735 0.6142 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 0.0884 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 -2.7124 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -1.1491 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -2.3439 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 -2.5798 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 0.3237 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 1.8921 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -2.4046 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 -2.6248 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 -2.5112 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 -0.9602 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 -2.2646 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1709 -3.0752 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3175 -1.7994 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4457 1.4682 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 0.5957 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2620 -0.3210 2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 1.1573 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4188 -0.3386 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9665 -1.4668 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1742 2.4176 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3017 -1.7192 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 -0.3674 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 -0.3675 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0014 2.2493 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8624 0.3151 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 0.6605 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 3.2005 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 3.8738 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 2.9369 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7140 -0.6745 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 0.0333 2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3338 -1.7188 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4621 -2.6645 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -1.5361 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9183 -1.6796 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5468 3.7565 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0077 2.9818 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 2.3023 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 2.3781 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 -3.6131 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2262 3.0947 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 77 1 0 0 0 0
2 29 1 0 0 0 0
2 78 1 0 0 0 0
3 29 2 0 0 0 0
4 32 1 0 0 0 0
4 79 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 21 2 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 1 0 0 0 0
19 31 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 30 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 28 1 0 0 0 0
25 35 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 32 2 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
30 32 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H44O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,16-17,20-22,31,35H,9-15H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
FMTPULGTIHBJRT-BBRBLNSOSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C=C(C(=O)C5(C)C)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=C(C(=O)C5(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 覆盆子 |
Rubi Fructus |
- |
7. 相关靶点
8. 相关疾病
