3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100105 0 1 0 0 0 0 0999 V2000
-4.6160 1.5198 0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 -0.5300 -1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 -2.1142 1.6731 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3760 1.9953 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1160 0.5655 -2.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 -0.5783 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5414 -3.8765 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1530 1.1923 0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0542 0.4060 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3445 1.1381 -0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3694 0.1562 0.9548 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8661 1.6024 0.9420 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4888 1.7819 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 -0.5609 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1667 2.5203 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3556 2.1127 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3414 -0.9723 -0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6426 -0.2546 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3569 0.0979 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 0.8581 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2921 0.2384 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6912 1.3384 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 2.3888 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 1.0329 0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0555 -0.7319 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 0.5652 -1.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2445 2.2955 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 -2.3017 0.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8634 -0.9314 1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6580 -0.2128 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2260 -2.6747 -0.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5675 3.4934 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 2.2720 2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1889 -1.4678 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5630 0.9243 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 -3.4496 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8859 -3.8100 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5031 0.6383 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5216 1.4199 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7738 0.9504 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2381 -0.3188 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7516 -1.3024 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1523 -0.5034 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1915 -2.5036 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5922 -1.7046 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1119 -2.7046 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 -0.4414 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 0.6864 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 0.9874 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 2.4649 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 2.8376 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 3.4404 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.2551 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 0.4280 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 -1.1175 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 -0.1891 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 -0.8323 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2247 1.7034 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 0.1781 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 1.7843 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 2.1734 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 2.0755 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 3.0910 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 2.9917 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 0.1669 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 -1.2146 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 1.3518 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 3.2653 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1550 2.4128 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 2.1435 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 -0.5038 2.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 -1.4931 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -1.6815 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4165 0.5746 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5791 -0.4045 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1344 -3.0403 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8415 4.2278 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5620 3.8919 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 3.4607 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8672 2.4594 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 3.1143 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5728 1.3662 3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1642 -1.7209 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3926 -1.2337 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8046 -3.2307 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 -3.6485 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1040 -4.3759 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 -1.2713 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8463 -4.0843 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0808 -3.5146 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2698 -4.7128 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9286 -2.9825 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5638 2.4517 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 2.3751 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5161 1.5168 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8181 -1.1576 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7662 0.2694 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5951 -3.2790 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5279 -1.8476 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4123 -3.8438 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 38 1 0 0 0 0
2 26 1 0 0 0 0
2 88 1 0 0 0 0
3 28 1 0 0 0 0
3 92 1 0 0 0 0
4 35 1 0 0 0 0
4 93 1 0 0 0 0
5 35 2 0 0 0 0
6 38 2 0 0 0 0
7 46 1 0 0 0 0
7100 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 47 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 17 1 0 0 0 0
14 25 2 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 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 53 1 0 0 0 0
18 25 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 26 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
21 35 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 26 1 0 0 0 0
24 65 1 0 0 0 0
25 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
27 70 1 0 0 0 0
28 31 1 0 0 0 0
28 36 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 34 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 34 1 0 0 0 0
31 37 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 94 1 0 0 0 0
40 41 1 0 0 0 0
40 95 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 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 46 2 0 0 0 0
44 98 1 0 0 0 0
45 46 1 0 0 0 0
45 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1
4.3 InChlKey
BZORLJPADUHVJE-AHJFQOKESA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1(C)O)C)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(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)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
