3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 91 0 1 0 0 0 0 0999 V2000
-3.3357 -1.0227 -1.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 2.0934 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 1.2633 -1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -2.6213 1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 1.5269 2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -0.4840 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 -2.7405 -1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 4.0784 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 0.2820 -2.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 -0.4082 3.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 1.2444 -1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9651 -0.5297 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 0.2439 0.4482 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2686 -0.9267 -0.0733 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3717 1.3715 0.7908 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5451 0.5861 1.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7043 -0.5790 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1775 0.6283 -0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7894 -2.2556 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 1.3884 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 1.4503 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 -3.0653 -0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5856 0.7502 1.4379 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0852 0.4993 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 -2.0632 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -0.5641 0.2035 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3757 -2.8167 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 -4.5523 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 -1.9783 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6276 3.4492 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1637 2.7226 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -2.3444 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8905 0.9986 -2.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 -2.4281 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -3.0101 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1509 -1.9645 -3.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1209 4.0753 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 1.7279 -3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3062 0.8093 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 0.4669 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1173 1.7459 4.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9190 0.4455 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6533 1.3310 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6162 -0.4573 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 1.2871 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6451 0.3467 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -0.0898 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 2.0188 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2503 0.1844 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3386 -0.2523 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2260 -1.4096 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 -0.3086 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6586 2.2451 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6098 0.7662 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2069 1.7657 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 -2.7621 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 -0.2192 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 0.2487 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5659 1.4569 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 -0.2863 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 -3.0431 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -5.1422 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 -4.7326 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -4.9369 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9152 3.2828 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 3.2450 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -2.1541 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 -3.5047 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 -1.9220 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2735 -2.1699 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 -2.7447 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -4.0539 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 -2.9765 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 -2.1857 -3.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 -2.7310 -3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4803 -0.9894 -3.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 3.8719 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9750 5.1581 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5552 3.6859 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 1.4341 -4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 1.4636 -4.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 2.8060 -3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 2.4158 5.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 1.1688 5.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 2.3165 4.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1607 2.0609 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1238 -1.1825 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6357 1.9674 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7260 0.2717 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
6 26 1 0 0 0 0
6 40 1 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 33 2 0 0 0 0
10 39 2 0 0 0 0
11 40 2 0 0 0 0
12 44 1 0 0 0 0
12 46 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 31 2 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 32 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 60 1 0 0 0 0
27 32 2 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 36 1 0 0 0 0
30 37 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
33 38 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 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
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
43 45 2 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
45 46 1 0 0 0 0
45 88 1 0 0 0 0
46 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3aR,5R,6E,9R,11R,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C34H43NO11/c1-18-12-13-33(8,9)27(45-32(41)25-11-10-14-35-17-25)15-26(42-21(4)36)20(3)30(44-23(6)38)28-29(43-22(5)37)19(2)16-34(28,31(18)40)46-24(7)39/h10-14,17-19,26-30H,3,15-16H2,1-2,4-9H3/b13-12+/t18-,19+,26-,27-,28-,29+,30+,34-/m1/s1
4.3 InChlKey
TXGHOMTZFCIHDL-JLACXKQRSA-N
4.4 Canonical SMILES
CC1CC2(C(C1OC(=O)C)C(C(=C)C(CC(C(C=CC(C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](C[C@H](C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
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
