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
-6.4391 -1.4630 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 -1.0915 -2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 -0.8331 2.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6345 1.0066 2.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 2.8925 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 1.8376 -1.8952 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4627 -0.0935 -0.9931 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8830 -0.1572 -0.8197 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1881 1.1038 -0.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0501 0.2347 0.4257 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9444 1.4505 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5987 0.0974 0.5706 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4662 1.5451 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 0.7755 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 -1.5080 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 -0.5995 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 -0.1708 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 -0.4698 -0.4119 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2269 0.7114 0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3197 -1.0008 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0180 -1.3270 0.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4969 -1.7447 -1.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8585 0.9247 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0222 1.6105 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 2.3589 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4644 1.2071 1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -1.7822 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6780 0.3279 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 -2.1594 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 1.2141 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7977 -0.9724 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 0.1670 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 1.8497 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8255 -2.5821 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 -3.3602 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 -0.9725 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 -0.5503 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 2.4056 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7240 0.6889 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8760 1.7502 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 2.4071 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4756 -2.2666 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7182 -1.7005 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 0.1928 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 -1.4596 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 -0.6388 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 -0.9735 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -2.0453 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6279 -2.0745 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7022 -2.8139 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 1.9368 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1228 0.9646 -2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7989 0.6846 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 2.6566 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4705 1.5792 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 3.1873 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3372 2.1769 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 2.7499 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 2.0558 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 0.4204 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0607 -1.7002 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 -2.6109 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 1.1237 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2776 0.2435 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0916 2.2062 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 1.1967 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 1.1370 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8608 -1.2039 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 -0.8160 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6546 -2.3725 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -1.4400 -3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8592 -2.8722 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -3.4424 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8643 -1.7830 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 -4.2280 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1198 -3.6581 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 -3.1211 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 -0.8039 3.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 3.6409 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 70 1 0 0 0 0
2 22 1 0 0 0 0
2 71 1 0 0 0 0
3 32 1 0 0 0 0
3 78 1 0 0 0 0
4 32 2 0 0 0 0
5 33 1 0 0 0 0
5 79 1 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 10 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 11 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
12 32 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 2 0 0 0 0
14 24 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 20 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 46 1 0 0 0 0
19 26 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 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
27 29 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,4aR,6aR,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
4.2 InChl
InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1
4.3 InChlKey
VZRKWGPIZJDNHC-LUNVCWBOSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3=C(C2C1)CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)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
7. 相关靶点
8. 相关疾病
