3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 81 0 1 0 0 0 0 0999 V2000
-1.1998 3.2686 -2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 4.0160 -2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7247 0.4736 1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 0.5975 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8420 -1.8427 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -0.4198 1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8483 -2.0423 0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 2.3162 1.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7971 -4.5124 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 -2.4557 -0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 2.3601 2.8477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 3.3177 -0.8415 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0783 2.3564 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 2.6720 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0351 3.0541 -1.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4484 1.6195 -1.4999 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9946 1.6472 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6128 4.0821 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9635 1.5012 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9835 1.2033 -2.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 0.2604 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 0.8051 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 -0.0384 0.5575 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5056 -0.1934 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 -0.6621 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 4.1533 -3.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 -1.5453 0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2411 0.8812 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -1.8886 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 -1.5665 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5358 -2.3256 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -2.3850 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -3.2419 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3793 1.7619 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9464 -3.6582 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 1.3293 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 -3.2188 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 -3.8284 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -3.5853 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 -4.2663 -2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 4.3424 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 2.3003 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 1.3687 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 2.6297 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 3.2958 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0047 0.9090 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 2.0321 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 1.5867 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 4.8498 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 4.2652 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 4.2236 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 2.0789 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 0.1828 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 1.1976 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 1.8531 -3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 4.8778 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1349 0.0319 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 3.6901 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 5.1364 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 4.3581 -3.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 -1.8080 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6473 -0.1042 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 1.2307 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5412 1.5677 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 -3.2190 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 -2.2296 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 -1.8781 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 -3.7150 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9613 1.6468 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7986 0.7326 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3060 2.2331 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 -3.5704 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6113 -3.8379 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2254 -3.3349 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 -3.6853 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -5.2747 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -4.2825 -3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 -3.5827 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 1.8594 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 3.3216 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 15 1 0 0 0 0
2 56 1 0 0 0 0
3 23 1 0 0 0 0
3 34 1 0 0 0 0
4 24 1 0 0 0 0
4 36 1 0 0 0 0
5 27 1 0 0 0 0
5 37 1 0 0 0 0
6 25 2 0 0 0 0
7 30 2 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 29 1 0 0 0 0
10 35 1 0 0 0 0
10 67 1 0 0 0 0
11 34 1 0 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 2 0 0 0 0
19 52 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 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
24 30 1 0 0 0 0
25 29 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 32 1 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 31 2 0 0 0 0
30 31 1 0 0 0 0
31 65 1 0 0 0 0
32 33 2 0 0 0 0
32 66 1 0 0 0 0
33 39 1 0 0 0 0
33 68 1 0 0 0 0
35 38 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
4.2 InChl
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
4.3 InChlKey
QTQAWLPCGQOSGP-KSRBKZBZSA-N
4.4 Canonical SMILES
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
4.5 lsomeric SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC
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
