3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
5.0788 0.2742 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 2.2755 2.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1630 -2.7339 1.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 2.2647 -0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8478 -2.4866 -0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -2.1102 -1.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 1.8495 -0.7167 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1337 0.7882 -1.6766 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1056 1.3554 0.0417 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2329 -0.2349 -1.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1971 0.4394 -0.0728 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8535 0.9837 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1593 0.0770 -0.4091 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7185 0.4024 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 2.3944 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 2.5744 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 1.3581 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1510 -0.5658 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 0.1573 -2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 2.2789 1.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5983 -1.5501 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 3.0737 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 0.1819 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -1.4286 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2672 -0.0893 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3901 0.6817 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 -0.6829 1.2017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3286 -1.7782 1.2236 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7480 -1.8140 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0915 -0.6174 -2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5466 -2.4843 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 1.3028 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3492 -1.0150 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8185 0.1126 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 -3.0916 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5908 -2.1431 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 1.3987 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 1.1236 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7280 0.2173 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 3.0714 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 3.0212 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2829 3.3586 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 2.9962 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9051 0.7661 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 1.9441 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 0.8212 -3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -0.7843 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7892 3.1406 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7563 -1.3430 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1715 -2.1210 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 2.8481 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8540 3.9640 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 3.3727 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 -0.3856 2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 0.8437 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 -1.6647 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 -2.0547 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9289 -0.7139 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 1.4040 2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 0.2278 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 -0.1343 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1566 -1.0649 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 -1.4297 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 0.1849 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6625 -1.5348 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 -0.7997 -3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2294 -2.9811 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 -3.3053 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8015 -0.1620 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0885 -1.7678 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1376 -1.4751 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5638 -0.5417 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3340 1.0346 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0919 0.3522 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 -3.9202 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6467 -3.4198 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 -2.9367 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 3.1383 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 -3.4426 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4118 -2.7058 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 32 1 0 0 0 0
2 20 1 0 0 0 0
2 78 1 0 0 0 0
3 28 1 0 0 0 0
3 79 1 0 0 0 0
4 32 2 0 0 0 0
5 36 1 0 0 0 0
5 80 1 0 0 0 0
6 36 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 39 1 0 0 0 0
14 25 2 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 28 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 31 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 29 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
26 59 1 0 0 0 0
26 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
28 31 1 0 0 0 0
28 63 1 0 0 0 0
29 35 1 0 0 0 0
29 36 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,5R,8S,10S,13R,14S,18S,20R,21S)-2,10-dihydroxy-4,5,9,9,13,20-hexamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-ene-20-carboxylic acid
4.2 InChl
InChI=1S/C30H44O6/c1-25(2)18-9-12-28(5)19(26(18,3)11-10-20(25)31)8-7-16-17-13-27(4,23(33)34)22-15-30(17,24(35)36-22)21(32)14-29(16,28)6/h7,17-22,31-32H,8-15H2,1-6H3,(H,33,34)/t17-,18+,19-,20-,21+,22-,26-,27+,28+,29+,30+/m0/s1
4.3 InChlKey
TYYZLLKYEUERRN-GDERXDKBSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(C[C@H]([C@]56[C@H]4C[C@@]([C@H](C5)OC6=O)(C)C(=O)O)O)C)C)(C)C)O
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
