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
-2.8271 2.8197 0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 0.6281 -2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 2.8992 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 -2.1401 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 -3.1547 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6132 -2.0876 1.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 -0.6784 -0.3787 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6374 0.3601 0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0234 0.4354 0.4915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1588 -0.2234 -0.7869 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3134 -0.8981 -0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2362 -0.8312 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 -0.8666 -0.1427 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6609 -1.2853 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 0.2698 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 1.6563 0.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4671 0.3449 0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1949 0.6316 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -1.4210 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 -0.8625 -0.3014 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3143 -2.0233 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3967 0.4965 -0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4128 -1.2043 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7806 1.6958 0.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9612 0.3531 2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 0.6145 1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 0.9357 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 1.6882 -0.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6269 -0.6174 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6096 -1.1244 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6018 1.7562 0.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4203 -2.0342 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2608 0.3676 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -2.0757 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 2.9318 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3551 2.6438 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 1.3589 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 -1.7517 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 -1.5214 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 0.1332 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 -0.9484 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 -2.3826 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 1.7966 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 0.2933 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -0.1422 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 1.6032 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 -1.6445 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 -2.3354 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 -2.0940 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2858 -2.8809 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 -2.1658 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4903 0.5588 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8393 -2.1044 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 -0.4041 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1639 1.7746 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0092 0.5144 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 1.1666 2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 -0.5922 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 0.9295 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 1.8178 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 1.2772 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6846 0.6261 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 1.7251 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 -1.5394 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7416 -0.2095 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 2.2199 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6809 -0.2457 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6431 -1.4642 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5164 -2.0719 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 -1.9385 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0588 -3.0019 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1601 -0.0231 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3386 0.4382 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8795 2.9592 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 2.9380 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 2.9827 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 3.8518 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1429 0.8839 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1695 2.9151 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3056 2.2330 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4114 2.7290 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9430 3.6569 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3338 -2.3059 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5990 -3.9511 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 74 1 0 0 0 0
2 22 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 30 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 9 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 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 18 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 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 22 1 0 0 0 0
13 30 1 0 0 0 0
13 32 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 26 2 0 0 0 0
16 24 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 28 1 0 0 0 0
17 44 1 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 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
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 53 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
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 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 35 1 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 1 0 0 0 0
31 36 1 0 0 0 0
31 66 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
(1S,2R,4aS,6aS,6aS,6bR,9S,10S,11R,12S,12aR,14bS)-10,11,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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/C30H48O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(21(30)17(16)2)7-8-20-28(27,5)11-10-19-26(3,15-31)23(33)22(32)24(34)29(19,20)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19?,20+,21+,22+,23-,24-,26-,27-,28-,29+,30+/m1/s1
4.3 InChlKey
NFPZOORPDJBGME-IIOADMFFSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)CO)O)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(CCC5[C@@]4([C@@H]([C@H]([C@H]([C@]5(C)CO)O)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
