3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
-4.2273 0.1362 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 -1.9541 -1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1047 2.3215 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8676 1.4064 -1.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 -1.3839 1.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9011 -0.0647 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 1.2641 0.1158 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5635 0.1444 -0.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0531 0.5168 -0.9267 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8006 0.5719 0.7143 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6005 1.1278 0.3664 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6220 1.9538 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 2.3565 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 1.3194 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4723 -0.3201 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 -0.7972 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -0.5461 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9540 -0.6916 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8014 1.6644 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8684 0.3754 0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8287 2.3666 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 -0.0293 -0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1760 1.1284 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2282 -0.6483 -1.3504 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0551 1.4469 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -0.7912 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 -0.3347 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1609 -2.0758 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1841 -0.2504 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6030 -2.6116 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 2.4811 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 1.6591 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6302 -1.4538 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2574 1.4021 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9518 -3.5659 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6797 -3.4136 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -0.6057 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4419 -0.3046 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4516 -0.9142 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8794 -0.6916 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2666 -0.1464 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8438 -1.0265 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6180 0.0643 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1952 -0.8157 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5823 -0.2703 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 -0.6340 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4493 0.3654 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 2.8416 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 1.2877 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 2.7939 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 3.1542 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -1.5665 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -1.2136 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3082 0.0333 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 -1.5165 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3063 -0.8232 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 2.2079 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 2.4116 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 2.0111 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 3.2379 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 2.7657 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 -0.7473 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7865 1.9692 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 0.4707 2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 -0.0782 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0245 2.5066 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 1.3025 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7309 1.2676 -2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 -1.4103 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 0.2506 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 -0.8901 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 -1.0864 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 -2.0001 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 -2.8022 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0433 -0.5856 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0091 0.4696 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6912 2.7079 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 2.2588 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0767 3.4016 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 1.6579 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3479 2.6537 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3078 0.9290 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7802 -1.1238 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6118 -1.7969 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 -2.3315 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9445 -4.0097 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9521 -3.0425 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2275 -4.3858 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4103 -2.7968 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6925 -3.7969 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9986 -4.2719 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3689 2.9949 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5878 0.4264 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2459 -1.6208 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5531 0.1104 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5602 -1.4512 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9144 0.4853 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9368 -1.0803 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4262 -0.3523 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 37 1 0 0 0 0
2 24 1 0 0 0 0
2 85 1 0 0 0 0
3 34 1 0 0 0 0
3 92 1 0 0 0 0
4 34 2 0 0 0 0
5 37 2 0 0 0 0
6 45 1 0 0 0 0
6 99 1 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 46 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 25 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 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 26 2 0 0 0 0
16 24 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 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 20 1 0 0 0 0
18 28 1 0 0 0 0
18 56 1 0 0 0 0
19 23 1 0 0 0 0
19 57 1 0 0 0 0
19 58 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 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 24 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
25 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 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 30 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 33 1 0 0 0 0
29 75 1 0 0 0 0
29 76 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 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
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 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 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 94 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 95 1 0 0 0 0
42 44 2 0 0 0 0
42 96 1 0 0 0 0
43 45 2 0 0 0 0
43 97 1 0 0 0 0
44 45 1 0 0 0 0
44 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1
4.3 InChlKey
KWLOAKAXMOYBRK-DBNVPYPFSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)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]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)/C=C/C6=CC=C(C=C6)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
