3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96101 0 1 0 0 0 0 0999 V2000
-4.1177 -0.0526 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 2.1777 -1.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1377 -1.1520 -2.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0042 0.7722 -2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7966 1.1991 1.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7568 -0.0594 -1.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 -0.1541 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4209 -0.8962 1.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6416 0.2600 0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5191 -1.0446 0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9734 -0.9633 0.7218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7602 -2.2760 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -1.2647 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 -2.3301 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 1.1426 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 0.3663 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 1.1254 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1224 0.3608 0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7268 -0.6705 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4763 -1.9662 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 0.1115 0.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0553 0.9044 -0.9334 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4561 -0.8328 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 -0.5756 2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0211 -2.0458 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 1.3469 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8463 1.7190 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2390 -0.8212 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3731 1.6052 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 -2.2663 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 -1.8503 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9831 0.5203 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 -0.2449 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6731 1.2868 2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0283 2.9614 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0291 0.5470 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3744 0.2698 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4574 0.7556 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8460 0.5419 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1061 0.1696 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9001 0.7115 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4203 -0.0333 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2143 0.5087 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4744 0.1364 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 0.9715 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 -0.4398 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 -1.3000 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 -3.0195 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 -2.6418 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 -3.1956 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 -2.5575 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 1.7487 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 1.7838 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 2.1090 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 0.6948 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2977 -0.0083 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 -1.6929 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 -2.9755 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 0.7096 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 0.4136 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -1.5523 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -0.0946 -2.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 -1.3553 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 -1.3698 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 -0.4748 2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 0.3609 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 -2.5089 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3386 -2.7474 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 2.2709 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6760 2.2002 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4147 2.4025 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7127 -1.5065 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3882 -1.2796 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 -1.8490 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8700 -3.1940 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4996 -2.5557 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -2.8531 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 -1.9360 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -1.2134 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0340 0.3505 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9934 0.8823 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2643 2.6672 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2395 2.0463 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7535 1.2684 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2774 0.3162 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6253 3.7588 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8524 3.2464 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1125 2.9252 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0443 -0.8950 -3.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4245 -0.3435 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3478 1.3443 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3195 0.0457 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7159 1.0003 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6176 -0.3186 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0267 0.6440 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3561 0.1014 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 36 1 0 0 0 0
2 22 1 0 0 0 0
2 82 1 0 0 0 0
3 33 1 0 0 0 0
3 89 1 0 0 0 0
4 33 2 0 0 0 0
5 36 2 0 0 0 0
6 44 1 0 0 0 0
6 96 1 0 0 0 0
7 9 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 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 17 1 0 0 0 0
9 45 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 46 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 22 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 18 1 0 0 0 0
16 26 2 0 0 0 0
17 26 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 56 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 25 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
27 29 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 32 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 90 1 0 0 0 0
38 39 1 0 0 0 0
38 91 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 92 1 0 0 0 0
41 43 2 0 0 0 0
41 93 1 0 0 0 0
42 44 2 0 0 0 0
42 94 1 0 0 0 0
43 44 1 0 0 0 0
43 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aR,6bR,8aS,10S,11S,12aS,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C38H52O6/c1-34(2)19-20-38(33(42)43)18-15-26-25(27(38)21-34)12-13-30-36(26,5)17-16-29-35(3,4)32(28(40)22-37(29,30)6)44-31(41)14-9-23-7-10-24(39)11-8-23/h7-12,14,26-30,32,39-40H,13,15-22H2,1-6H3,(H,42,43)/b14-9+/t26-,27-,28-,29+,30+,32+,36-,37+,38-/m0/s1
4.3 InChlKey
PRXOLJQVOXIDBM-CLMBVCOVSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]3[C@]([C@@H]1CC=C4[C@@H]2CC[C@]5([C@H]4CC(CC5)(C)C)C(=O)O)(C[C@@H]([C@H](C3(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C
4.5 lsomeric SMILES
-
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
