Mol:
136054-22-3.mol by:chem960.com
ChemDraw08031019472D
…………
00 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7983 7.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1580 6.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1580 4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3730 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9439 1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4288 3.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9644 3.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0152 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5303 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9946 0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 6.5978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 5.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7983 4.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 1.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 2.5264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 5.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 6 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 1 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
14 13 1 1 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
14 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 28 2 0 0 0 0
10 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 35 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 38 2 0 0 0 0
6 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
47 45 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 49 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 52 2 0 0 0 0
47 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 6 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 63 1 0 0 0 0
61 68 1 0 0 0 0
M END
如需查看或获取完整mol文件,请关注官方微信公众号(微信搜一搜:Chem960),回复CAS号+“mol”(如回复:98-98-6 mol)免费获取。
多肽 MDL: MFCD00214665
多肽 InChIKey: MGSNWNLPMHXGDD-DFWOJPNQSA-N
多肽 Inchi: InChI=1S/C49H63N13O6/c50-20-10-8-18-39(44(53)63)58-47(66)41(22-30-12-2-1-3-13-30)61-49(68)43(24-32-27-56-38-17-7-5-15-35(32)38)62-46(65)40(19-9-11-21-51)59-48(67)42(23-31-26-55-37-16-6-4-14-34(31)37)60-45(64)36(52)25-33-28-54-29-57-33/h1-7,12-17,26-29,36,39-43,55-56H,8-11,18-25,50-52H2,(H2,53,63)(H,54,57)(H,58,66)(H,59,67)(H,60,64)(H,61,68)(H,62,65)/t36-,39-,40+,41+,42+,43-/m0/s1
多肽 SMILES: NCCCC[C@@H](C(N)=O)NC([C@H](NC([C@@H](NC([C@H](NC([C@H](NC([C@@H](N)CC1=CN=CN1)=O)CC2=CNC3=CC=CC=C23)=O)CCCCN)=O)CC4=CNC5=CC=CC=C45)=O)CC6=CC=CC=C6)=O