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
6.1040 -0.7892 1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 -2.6719 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -1.9931 -1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0841 1.4086 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1422 3.3124 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9915 2.0842 1.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 0.8192 -0.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2361 -0.4474 0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8062 -0.3659 0.7060 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9428 0.3386 -0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4914 0.2426 -0.5649 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3864 1.4425 -1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 -0.3327 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 1.5996 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 0.2417 -0.5619 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2640 -0.2877 0.4693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4083 -1.0265 1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -1.8289 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7039 1.5390 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8649 1.0089 -0.1358 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3287 1.9287 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 1.3549 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 -1.0402 0.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0804 -0.9472 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 -2.1926 0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1473 0.4422 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -0.7367 -1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 -1.6174 -0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4061 0.9605 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4740 -1.5858 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6793 1.5306 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 0.2076 -2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 -0.3528 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 2.1664 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0506 -2.8530 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.5590 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 -1.2045 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 -0.4313 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 2.4247 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 0.8384 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 2.0124 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 2.3432 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 -0.2511 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 -0.5039 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 -2.0773 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 -2.5610 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -1.9974 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 1.7441 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5414 2.4608 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 1.6315 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 2.2211 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 2.8558 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 2.2767 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 0.5723 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5255 -1.3829 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 -1.4054 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0889 -3.0379 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5228 0.1651 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 0.2629 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 1.5198 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 -1.7309 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 -0.8427 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -0.4876 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 -2.4151 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7686 1.7676 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8604 1.1622 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3750 1.7141 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 2.4169 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6367 0.1299 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1267 -0.6493 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2486 1.1101 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0718 -0.3045 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7101 -0.4518 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8139 -2.8972 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1433 -2.8795 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 -3.7607 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 -0.6926 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6759 -2.4548 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0912 -1.5330 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -1.6057 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -2.9457 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 -2.9527 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3536 0.7849 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9828 4.0725 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 80 1 0 0 0 0
2 25 1 0 0 0 0
2 81 1 0 0 0 0
3 28 1 0 0 0 0
3 82 1 0 0 0 0
4 31 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 21 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 18 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 27 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 24 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 28 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
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 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
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 33 1 0 0 0 0
30 35 1 0 0 0 0
30 36 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 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
IFIQVSCCFRXSJV-GOVAGAJPSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1O)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H]([C@]3(C)CO)O)O)C
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
