3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-4.5418 1.5728 -0.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 -2.9635 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2756 -1.2676 1.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8487 2.9849 0.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 -0.9450 -0.7063 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3073 -0.3021 0.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7481 -0.8373 0.9909 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6185 -0.0093 -1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6377 -1.1477 -0.2882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6585 -1.0751 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 0.2946 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9678 0.6022 -0.3316 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6023 -0.7581 -0.7461 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0367 -0.5101 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 -0.6288 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 -0.2162 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1535 -0.7666 -0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4487 0.2396 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 -1.3308 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 -2.3934 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1034 0.1763 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 1.5854 0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6481 -2.1035 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 1.3896 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 0.7191 0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1803 1.3014 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0758 -0.4924 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1206 0.8915 1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9021 0.0393 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -1.8571 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9887 -1.1272 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7643 -1.6597 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 2.5821 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0877 1.8680 1.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3175 2.6737 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 3.4709 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 0.7432 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 -2.2324 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 -2.1295 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2957 -0.6120 -2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 1.1770 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 0.5804 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6636 -0.7207 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 -1.3145 -2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 0.1732 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 -1.1755 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 0.5127 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7200 0.7383 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 -0.2237 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6100 -2.4003 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 -1.2891 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 -2.4720 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 -2.8086 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 -3.0765 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 0.3041 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3526 2.2244 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 -2.9293 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6327 -2.4796 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -1.8968 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 1.3125 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 2.0185 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 1.9672 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2484 0.7802 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5645 2.0681 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 1.8345 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1191 0.2435 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5533 -1.3994 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7488 0.2407 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3574 -0.8064 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7420 0.6122 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 -2.7187 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 -2.2378 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 -1.5264 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 -0.4473 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0642 -1.0738 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 -2.1393 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 2.1477 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 2.9567 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8189 3.4573 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4378 2.6337 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 2.3709 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9636 1.3366 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0531 -3.5589 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 3.8052 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 4.3511 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9044 2.8651 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 35 1 0 0 0 0
2 32 1 0 0 0 0
2 83 1 0 0 0 0
3 32 2 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
13 30 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 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 25 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
22 28 1 0 0 0 0
22 33 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 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 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 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 34 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 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
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,4aS,6aR,6bS,8aR,11R,12S,12aS,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
4.2 InChl
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24+,25-,26-,28-,29-,30-,31-,32-/m1/s1
4.3 InChlKey
YJBVHJIKNLBFDX-GIZMBXBCSA-N
4.4 Canonical 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]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@H]2[C@H]1C)C)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
