3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
6.0893 1.5749 1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 2.4365 -1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8033 -0.2556 -0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 2.9948 0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1371 1.5695 -0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 -1.0637 -0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9707 0.7169 -0.9619 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5006 0.3914 -0.4766 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4168 -1.2275 0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9844 -0.3896 -0.4725 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0298 -2.0835 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 -1.8140 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -0.1967 0.9396 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3993 -0.0653 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -0.2654 0.3857 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4485 -1.6184 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0855 -2.6081 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 2.1411 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 -2.7577 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 1.3783 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -1.3492 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8637 1.3079 1.3139 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1139 0.8005 -2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 2.2236 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -1.1891 1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 1.0855 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8351 0.9050 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 -1.8343 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2489 0.6870 0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0873 -0.8832 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8187 -0.6797 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 -0.8676 2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 -1.6774 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2567 0.8464 2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1366 1.7664 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 0.5699 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -0.3078 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -2.1297 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 -3.0956 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1164 -2.5687 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 -2.0044 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 -0.3171 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -3.4155 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 -2.8149 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 2.4672 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 2.8923 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 -3.7274 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -2.7993 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 -0.8063 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 -1.0942 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -2.4146 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0687 1.5985 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -0.1741 -2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0316 1.3385 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 1.3289 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 1.9760 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 3.2577 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -2.0404 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -1.2435 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -0.2720 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 1.9009 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 1.0803 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 1.8258 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 -1.9812 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2939 -2.7606 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 -1.9499 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6478 -0.7946 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0905 -0.6800 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7554 -0.8775 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 -0.6529 3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9302 -0.4973 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9325 -1.9574 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2699 -0.9311 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -2.6601 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6191 -1.5026 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2814 0.8311 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 1.7952 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 0.0471 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0885 2.5123 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -0.6867 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2346 3.7112 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 79 1 0 0 0 0
2 20 2 0 0 0 0
3 30 1 0 0 0 0
3 80 1 0 0 0 0
4 35 1 0 0 0 0
4 81 1 0 0 0 0
5 35 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 26 2 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 24 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 31 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 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
(2S,4aS,6aR,6aS,6bR,8aS,9S,10S,12aS,14bS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-25-11-12-26(2,24(34)35)16-19(25)18-15-20(32)23-27(3)9-8-22(33)28(4,17-31)21(27)7-10-30(23,6)29(18,5)14-13-25/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21+,22+,23-,25-,26+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
GSEPOEIKWTXTHS-IABSMUKTSA-N
4.4 Canonical SMILES
CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(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
