3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
6.5647 -1.6964 -0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1347 -0.6629 -2.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2774 3.1047 0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 1.9339 1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 0.8183 -0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2918 -0.3838 0.6107 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8763 0.2821 -0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8413 -0.2043 0.9499 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5551 0.2685 -0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4543 1.3671 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -0.3754 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 -0.4387 0.4354 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9248 1.5781 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6682 1.4467 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 0.8271 -0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4387 -0.9330 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 0.2623 -0.3572 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4243 -1.6021 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 1.1947 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3351 1.9965 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 -0.9120 1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -0.8170 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 0.7450 2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 -1.7498 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3726 0.6658 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9435 -1.6456 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2133 -1.8876 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 -1.0971 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7886 -0.6403 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6531 0.4083 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 1.3751 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 1.9882 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5483 -3.1299 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8428 -2.0865 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -1.1925 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -0.4988 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 2.3135 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 0.6849 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -0.4980 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 1.9222 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 2.3945 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 1.6693 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5740 2.3736 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6138 -0.3764 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7281 -1.9709 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 -2.3346 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 -1.9487 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6203 2.0965 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 0.4043 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 2.3187 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 2.8952 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 1.7509 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -1.3701 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 -0.4984 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 -1.7529 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6449 -1.0724 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 0.4968 2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 1.7892 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 0.7036 2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -1.8273 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 -2.6082 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7800 1.4941 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 0.7362 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 -2.6889 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 -1.0985 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8845 -0.6947 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4639 -0.6181 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7480 0.3620 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3603 1.3509 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8620 1.3786 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4061 2.3646 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6240 1.2509 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 -3.0484 -2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 -4.0409 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6319 -3.2590 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6558 -1.2451 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9296 -2.2064 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4445 -2.9853 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6116 -1.4721 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 3.8684 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 30 1 0 0 0 0
2 79 1 0 0 0 0
3 32 1 0 0 0 0
3 80 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 28 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 26 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 29 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
WCXZTKJFWJFMJG-AOIBKUJJSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)[C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO
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
