3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 69 0 1 0 0 0 0 0999 V2000
1.8590 -0.9409 1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 0.7748 -1.4883 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4412 -1.9381 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4672 0.0676 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 -0.8582 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 1.0425 0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 -1.7715 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9528 1.4738 -0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 0.2907 0.7597 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0780 -0.1875 -0.4664 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5399 -1.8343 0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2720 -1.3780 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 0.6561 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.6889 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 1.6447 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1471 -0.8627 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 0.9809 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 2.4321 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 -2.8281 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 1.4637 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 2.8103 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1071 0.1448 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 -2.3332 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 -0.6411 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 2.4001 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 0.1370 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 3.4253 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 -4.2091 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7353 4.1875 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 -3.2926 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 0.2338 -2.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5997 4.7699 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 5.1505 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 -5.1106 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8737 -4.6601 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 1.9483 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7068 -2.4996 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 -2.8411 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 -2.1957 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5560 -1.0882 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7541 0.2607 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 1.7672 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4653 1.4152 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9371 3.0282 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7926 2.9958 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 3.1693 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 -4.5837 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 4.5068 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 -2.9862 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 1.0620 -3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 -0.5033 -3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 -0.1821 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 5.5236 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 6.1992 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 -6.1760 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 -5.3731 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 2.5682 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0094 1.1051 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 2.5433 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3826 -2.4957 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 -3.5340 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1414 -1.9441 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 24 1 0 0 0 0
3 37 1 0 0 0 0
4 24 2 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 27 2 0 0 0 0
19 23 1 0 0 0 0
19 28 2 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 29 2 0 0 0 0
22 26 1 0 0 0 0
23 30 2 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
27 32 1 0 0 0 0
27 46 1 0 0 0 0
28 34 1 0 0 0 0
28 47 1 0 0 0 0
29 33 1 0 0 0 0
29 48 1 0 0 0 0
30 35 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 33 2 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
34 35 2 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
4.2 InChl
InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1
4.3 InChlKey
QTYMDECKVKSGSM-YMUMJAELSA-N
4.4 Canonical SMILES
CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC
4.5 lsomeric SMILES
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)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
