3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106111 0 1 0 0 0 0 0999 V2000
7.5045 0.5461 0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -1.6189 2.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2502 0.8367 0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1893 2.5290 -1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4427 -0.5784 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2102 -1.3723 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 -1.1409 -0.9310 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9795 -1.7451 0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6137 -0.9437 0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5522 0.0345 -0.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7691 -1.6968 -0.9591 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5778 -1.0948 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 -1.9504 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8134 -0.5186 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0087 0.3155 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 1.4648 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4187 2.7928 0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0875 1.4018 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 -1.1201 1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 2.5829 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7371 -1.0290 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 -2.5369 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8730 -0.6918 0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7970 -3.2531 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3425 -1.3129 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 -0.4220 -1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 -0.2385 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 1.1355 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4675 3.9350 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 2.3118 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8523 3.5436 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5850 -0.6251 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 0.8992 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7664 3.2671 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 2.6043 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 1.9304 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7948 0.4518 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3242 1.8197 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 0.3641 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9395 -0.8506 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3208 -0.4989 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4210 -2.7499 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6515 -1.0031 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7221 -3.3281 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9158 -2.4468 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 0.1100 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 -2.5892 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8922 -0.0772 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 -1.4085 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 -3.0043 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3757 -1.8375 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 1.6316 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 1.3226 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 1.6650 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5659 -1.5614 2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 -0.0480 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 3.4931 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 2.4453 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -2.6061 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 -3.3594 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 -2.7630 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6370 -1.3862 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 -3.8624 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 -3.4303 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 -3.6869 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8632 -0.9092 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5604 -2.3877 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -0.8605 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1836 0.3985 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2318 -1.1607 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 -0.0075 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 0.8160 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 0.2692 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1044 4.7887 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 4.3118 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7901 3.3620 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 4.4011 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -1.6398 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9551 -0.3579 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4448 0.0554 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4784 1.0439 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9779 1.6594 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 1.1523 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 3.4476 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1870 4.2054 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 2.5396 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 3.3658 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1408 1.7124 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 2.9692 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3035 2.4363 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7284 2.2776 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3596 1.7393 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2099 1.1816 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3316 0.0934 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1505 -1.6089 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9854 -0.6165 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3872 -0.4328 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1845 0.5190 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4391 -2.7920 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5960 -3.3889 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6398 -0.9320 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4684 -0.3635 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8792 -4.3374 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6438 -3.4219 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8180 -2.8209 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0997 -2.4911 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 37 1 0 0 0 0
2 21 2 0 0 0 0
3 36 1 0 0 0 0
3 39 1 0 0 0 0
4 36 2 0 0 0 0
5 37 2 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 21 1 0 0 0 0
9 46 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 23 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 27 2 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
16 52 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 25 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 27 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
28 30 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
37 38 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
39 40 1 0 0 0 0
39 93 1 0 0 0 0
39 94 1 0 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
41 43 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
42 44 1 0 0 0 0
42 99 1 0 0 0 0
42100 1 0 0 0 0
43 45 1 0 0 0 0
43101 1 0 0 0 0
43102 1 0 0 0 0
44 45 1 0 0 0 0
44103 1 0 0 0 0
44104 1 0 0 0 0
45105 1 0 0 0 0
45106 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-piperidin-1-ylethyl (2R,4aS,6aS,6aS,6bS,8aR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
4.2 InChl
InChI=1S/C39H61NO5/c1-26(41)45-31-13-14-37(6)30(34(31,2)3)12-15-39(8)32(37)29(42)24-27-28-25-36(5,17-16-35(28,4)18-19-38(27,39)7)33(43)44-23-22-40-20-10-9-11-21-40/h24,28,30-32H,9-23,25H2,1-8H3/t28-,30-,31-,32-,35+,36+,37+,38+,39-/m0/s1
4.3 InChlKey
VDHYPSXGMGKEHS-FUKFBUIOSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H](C1(C)C)CC[C@]3([C@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OCCN6CCCCC6)C)C)C)C
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
