3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
1.7267 -0.9579 0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 1.4258 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 0.1265 1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -0.0101 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 -0.5298 0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6439 0.9671 0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 -4.0568 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 3.1279 -2.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 -0.5562 -1.0442 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5091 -0.9884 -1.9336 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8264 -1.7355 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -0.8497 -1.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7087 0.9264 -1.2118 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8029 0.4941 -0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3357 1.5580 -0.7090 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7120 -1.5383 -3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 -3.1445 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2743 1.0360 -0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3698 -2.0657 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 0.2037 0.3009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6245 2.5725 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -2.2082 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -1.1236 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6544 2.4461 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 -0.8964 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4635 1.2165 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 2.5866 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 2.5374 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 -3.4978 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 -1.3235 2.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6860 3.8056 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 2.9470 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 -0.5867 3.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -2.8336 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 0.9256 3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3479 -0.4717 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 -0.6728 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 1.1498 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 2.1181 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7614 -1.6917 -2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 -0.5360 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4508 -2.2580 -3.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 -3.4546 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4150 -3.8343 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 -3.2675 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 1.0266 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 -2.9034 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1441 3.4526 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 2.1307 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 2.9346 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 -0.1463 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -0.9847 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6602 -1.4773 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 3.3030 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -0.5327 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6036 -3.3105 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 -4.2333 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 -1.0762 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 3.8795 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 4.7088 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 3.7878 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 3.3002 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1443 3.7596 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3145 2.1056 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8670 -0.8278 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -0.9281 4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 -3.1200 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 -3.1884 3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -3.3613 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -4.8730 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 1.2055 3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3448 1.4009 3.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 1.3389 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 20 1 0 0 0 0
4 55 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 29 1 0 0 0 0
7 70 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 54 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,6R,10R,11R,13R,14R,15S)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C27H38O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h9-10,13,15,18-20,22,28,32-33H,8,11-12H2,1-7H3/t13-,15-,18+,19+,20+,22+,25+,26-,27-/m0/s1
4.3 InChlKey
LJNNQVFOVQWDMN-YPJVSSQTSA-N
4.4 Canonical SMILES
CC[C@H](C)C(=O)O[C@]12[C@@H](C1(C)C)[C@H]3C=C(C[C@]4([C@H]([C@@]3([C@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO
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
