3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 86 0 1 0 0 0 0 0999 V2000
-1.1329 3.5906 -1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 1.2588 -1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0437 0.9832 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 -1.2528 -1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 -0.9137 2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 -1.7042 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 -4.5859 -1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6806 1.7566 1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2227 0.7139 0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -3.0042 0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3800 2.7860 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1866 3.0556 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9311 1.9808 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 2.4468 1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0247 2.5425 -1.1017 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4038 2.4677 -0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9024 1.3121 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 3.6603 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 1.6002 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1290 0.0328 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 3.8655 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 0.5212 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2908 -0.0625 0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1967 -0.1677 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0772 -1.0188 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 4.5965 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 -1.0060 -0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0766 -0.1741 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 -2.1863 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3082 -1.4352 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 -2.3666 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 -2.3432 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 1.2262 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 -2.8513 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 -4.1068 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6961 1.8299 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2899 -2.0842 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 -4.7709 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 -4.1683 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7372 2.1620 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -6.1752 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9233 1.9886 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 3.8696 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 1.1677 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 1.5569 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9528 2.7447 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 3.1617 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 2.0513 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 1.1093 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 1.6705 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 3.4576 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 4.5400 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9450 3.9252 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7811 1.9330 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 3.8341 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9916 4.4904 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 4.3756 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 1.3529 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0163 -0.6279 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 4.1820 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 5.1664 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3323 5.3057 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 -0.5119 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 -0.1509 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7818 -1.2183 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 0.2945 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3407 1.3828 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -3.2101 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 -2.9282 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -2.7393 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8358 0.4342 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 1.7818 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -2.2728 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0109 -2.0287 -3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3227 -1.7440 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 -3.1328 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 -4.7342 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5922 3.0449 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -6.8179 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 -6.1955 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 -6.6112 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 3.5034 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 2.8063 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1212 1.1319 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7201 2.7102 -1.3347 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 58 1 0 0 0 0
3 23 1 0 0 0 0
3 36 1 0 0 0 0
4 27 1 0 0 0 0
4 37 1 0 0 0 0
5 25 2 0 0 0 0
6 30 2 0 0 0 0
7 35 2 0 0 0 0
8 36 2 0 0 0 0
9 24 1 0 0 0 0
9 33 1 0 0 0 0
9 67 1 0 0 0 0
10 29 1 0 0 0 0
10 35 1 0 0 0 0
10 70 1 0 0 0 0
11 36 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 22 2 0 0 0 0
19 54 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 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 59 1 0 0 0 0
24 30 1 0 0 0 0
25 29 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 32 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
31 68 1 0 0 0 0
32 34 2 0 0 0 0
32 69 1 0 0 0 0
33 40 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 39 1 0 0 0 0
34 73 1 0 0 0 0
35 38 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 39 2 0 0 0 0
38 41 1 0 0 0 0
39 77 1 0 0 0 0
40 42 2 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 84 1 0 0 0 0
42 85 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-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
4.2 InChl
InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
4.3 InChlKey
AYUNIORJHRXIBJ-TXHRRWQRSA-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)NCC=C)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)NCC=C)/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
