3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 97 0 1 0 0 0 0 0999 V2000
-1.7098 0.5328 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 0.9909 -1.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 -1.8269 0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 -2.6619 -0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 2.2664 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 -1.4816 -2.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 0.5163 -0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 2.2023 3.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 2.8145 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5396 -2.9603 -0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 -4.1416 1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 0.3313 -3.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 -0.8839 1.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4580 0.1026 -0.5868 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 -0.4525 -0.1454 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2919 0.8121 0.7710 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5288 0.3097 -0.1114 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6902 -0.9677 -0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7997 1.1146 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 -1.5593 0.2622 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6461 2.0359 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0007 0.0920 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2634 -1.1816 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 2.9715 0.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8993 -0.6022 -0.9681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4287 -0.3970 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 2.5152 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 2.2162 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0616 0.7439 -0.1707 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1381 1.3063 3.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 4.4327 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9975 2.2410 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9084 -2.7845 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 -1.4423 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 2.6860 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 -3.8966 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 3.1848 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 2.3801 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 0.8995 4.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8416 2.8310 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0796 -3.6102 1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 -4.9443 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 -0.8693 -3.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 -0.3190 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1320 -1.9025 -4.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4314 -0.4683 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1581 -1.2782 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1223 0.1947 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5341 -1.3984 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1310 -0.6938 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 -0.1499 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 -1.4873 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9931 2.1871 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 0.7079 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 -1.8791 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5039 -0.4335 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1351 -0.4887 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5680 1.0106 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 2.9344 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 0.3557 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 -0.2908 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -1.3517 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 2.0032 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7290 0.6749 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 5.1004 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 4.7126 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8520 4.6233 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 -1.2618 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -1.8724 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 3.2127 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 3.0611 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5005 4.2319 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 3.0204 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 3.4328 -2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 1.8318 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 2.0275 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 1.0388 4.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 1.5260 5.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 -0.1435 4.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2390 3.8500 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 2.8723 -3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4020 2.2351 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -4.1093 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8441 -4.3725 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4041 -2.9734 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -4.8026 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 -5.9339 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4546 -4.8902 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -2.5922 -4.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -1.4100 -5.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 -2.4422 -4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6699 -1.8224 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6359 0.8465 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1210 -2.0240 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2013 -0.7538 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 21 2 0 0 0 0
6 25 1 0 0 0 0
6 43 1 0 0 0 0
7 29 1 0 0 0 0
7 44 1 0 0 0 0
8 30 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 36 2 0 0 0 0
12 43 2 0 0 0 0
13 44 2 0 0 0 0
14 48 1 0 0 0 0
14 50 2 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 34 2 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 35 2 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 35 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
29 64 1 0 0 0 0
30 39 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 40 1 0 0 0 0
33 41 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
36 42 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 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 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
45 91 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
47 49 2 0 0 0 0
47 92 1 0 0 0 0
48 93 1 0 0 0 0
49 50 1 0 0 0 0
49 94 1 0 0 0 0
50 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3aR,5R,6E,9R,11R,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1
4.3 InChlKey
MBIDOILZBVMYQI-ALCXGGQDSA-N
4.4 Canonical SMILES
CC1C=CC(C(CC(C(=C)C(C2C(C(CC2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CN=CC=C3)(C)C
4.5 lsomeric SMILES
C[C@@H]1/C=C/C([C@@H](C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CN=CC=C3)(C)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
