3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108114 0 1 0 0 0 0 0999 V2000
-4.4152 -1.2309 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 0.3611 -2.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 1.3147 -1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9479 -1.7518 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6287 -1.1048 1.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 1.0178 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9185 -1.9457 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9325 0.2606 -0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7742 2.0329 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -1.5225 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1326 -1.3052 0.9608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3249 -0.6933 0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6856 -1.6776 -0.4650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5861 -0.5634 -0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6337 -2.0430 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 -2.0389 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 -2.6716 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 0.2535 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 -0.1971 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4537 0.9712 0.5974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0132 -0.2076 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7385 -1.3678 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5437 0.1141 -0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0320 -0.8977 0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8612 -2.7661 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0101 -0.5563 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 -0.5360 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 -2.4959 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 0.3569 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 2.4062 -0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1297 0.4801 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7991 0.9399 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5675 -3.4165 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 -2.0974 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7605 3.1452 0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9513 2.1886 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0201 -0.9621 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 3.2781 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0175 4.1222 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2342 -0.2990 -0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7060 -0.6773 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6169 0.3599 -0.9773 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2043 1.7902 -0.6955 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6941 2.0156 -0.7191 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0104 1.3032 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3066 3.3740 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1544 2.2419 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2519 0.6979 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 0.2222 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 -0.7468 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 -2.7746 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 -1.2285 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -2.9471 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 -3.6087 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 0.7398 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 0.0142 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7833 1.1293 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 -1.0063 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 0.5802 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4267 -1.8431 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -2.1967 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -0.0009 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -2.4933 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 -3.4413 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -3.3798 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 -1.2445 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8997 0.1993 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 -1.3372 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 0.3294 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -2.3813 2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 -2.6044 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -3.4567 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 0.9219 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2091 2.3124 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7430 1.2584 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7273 0.3613 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 -3.7033 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -3.4372 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -4.2037 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7351 -2.2390 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -2.9351 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 -1.1741 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7128 3.7480 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0331 1.8936 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8923 2.6962 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3814 3.3800 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2847 2.8703 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2954 4.2841 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1068 3.5965 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9446 4.6818 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 4.8518 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 1.0284 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9475 -0.3375 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2693 -2.4558 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9537 -0.8064 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6894 0.1715 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6903 2.4800 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 1.9577 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6632 -1.8721 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 3.4457 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8047 4.1876 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 3.5198 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1124 1.7114 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2215 3.0850 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0047 2.6601 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1602 0.0865 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4212 0.0484 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3319 1.4763 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 40 1 0 0 0 0
2 31 1 0 0 0 0
2 92 1 0 0 0 0
3 31 2 0 0 0 0
4 37 1 0 0 0 0
4 94 1 0 0 0 0
5 37 2 0 0 0 0
6 40 1 0 0 0 0
6 44 1 0 0 0 0
7 41 1 0 0 0 0
7 99 1 0 0 0 0
8 42 1 0 0 0 0
8 45 1 0 0 0 0
9 43 1 0 0 0 0
9 45 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 21 1 0 0 0 0
12 49 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 50 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 24 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 1 0 0 0 0
18 29 2 0 0 0 0
19 27 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 1 0 0 0 0
20 30 1 0 0 0 0
20 57 1 0 0 0 0
21 29 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 26 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 26 1 0 0 0 0
23 32 1 0 0 0 0
23 37 1 0 0 0 0
24 27 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
30 35 1 0 0 0 0
30 38 1 0 0 0 0
30 74 1 0 0 0 0
32 36 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 36 1 0 0 0 0
35 39 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
41 42 1 0 0 0 0
41 95 1 0 0 0 0
42 43 1 0 0 0 0
42 96 1 0 0 0 0
43 44 1 0 0 0 0
43 97 1 0 0 0 0
44 46 1 0 0 0 0
44 98 1 0 0 0 0
45 47 1 0 0 0 0
45 48 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
46102 1 0 0 0 0
47103 1 0 0 0 0
47104 1 0 0 0 0
47105 1 0 0 0 0
48106 1 0 0 0 0
48107 1 0 0 0 0
48108 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[[(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
4.2 InChl
InChI=1S/C39H60O9/c1-20-12-17-38(32(41)42)18-19-39(33(43)44)23(27(38)21(20)2)10-11-25-36(8)15-14-26(34(4,5)24(36)13-16-37(25,39)9)46-31-28(40)30-29(22(3)45-31)47-35(6,7)48-30/h10,20-22,24-31,40H,11-19H2,1-9H3,(H,41,42)(H,43,44)/t20-,21+,22-,24+,25-,26+,27+,28-,29+,30-,31+,36+,37-,38+,39-/m1/s1
4.3 InChlKey
PJTJSVDBSNUINC-MICCIQSSSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C)OC(O7)(C)C)O)C)C)C2C1C)C(=O)O)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(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]7[C@H]([C@H](O6)C)OC(O7)(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)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
