3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 85 0 1 0 0 0 0 0999 V2000
-2.0796 0.7161 -2.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 -0.5178 -3.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7387 -2.0825 -1.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 3.7654 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 0.0515 1.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 2.9914 3.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 -5.2857 -0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4450 -4.9704 1.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 2.0279 1.5974 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 1.6914 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 -1.5607 0.3248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 1.4190 2.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2560 0.0822 2.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 -1.2020 2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7877 1.4094 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8462 0.4161 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8003 -1.0400 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 -0.2493 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 0.7048 -0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8249 1.3753 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 2.3722 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6891 -0.0753 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7796 2.4319 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -0.0518 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -1.6518 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 1.4548 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 2.6118 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 0.2878 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.6915 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5564 -1.4793 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6440 -0.2754 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3032 1.7808 -3.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1359 3.1013 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 2.7616 2.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -2.6577 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 3.3010 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8197 -3.3962 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 2.0927 -2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 -1.4590 -4.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 -1.3464 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 -4.0460 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -4.8079 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 2.0923 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2474 0.1628 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5512 -0.0618 3.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -1.9920 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1923 -1.5678 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 0.1570 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5626 0.6024 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2068 1.8575 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 1.9137 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 3.1297 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0687 3.2221 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 -0.8360 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 -2.2615 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 2.5788 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 -0.5400 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9145 0.9097 -3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 1.4637 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 2.4917 -3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8937 2.3698 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4817 3.5896 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0708 3.8649 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -1.7505 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 -3.3419 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 -2.2769 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7090 4.0609 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 3.7513 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 2.4924 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 -2.7016 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 -4.1692 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 2.5803 -3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 2.5806 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5204 2.2072 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5758 -1.1849 -5.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3816 -2.4688 -3.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 -1.4352 -4.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0178 -1.1345 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7854 -1.9550 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9432 -0.4121 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 -4.7478 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 -3.2738 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 -5.7712 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 38 1 0 0 0 0
2 29 1 0 0 0 0
2 39 1 0 0 0 0
3 30 1 0 0 0 0
3 40 1 0 0 0 0
4 27 2 0 0 0 0
5 31 2 0 0 0 0
6 34 2 0 0 0 0
7 42 1 0 0 0 0
7 83 1 0 0 0 0
8 42 2 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 51 1 0 0 0 0
10 19 1 0 0 0 0
10 26 1 0 0 0 0
10 56 1 0 0 0 0
11 31 1 0 0 0 0
11 35 1 0 0 0 0
11 64 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 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 27 1 0 0 0 0
21 52 1 0 0 0 0
22 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 53 1 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
25 30 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 41 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 42 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]butanoic acid
4.2 InChl
InChI=1S/C31H41N3O8/c1-17(2)14-24(31(39)32-13-7-8-27(37)38)34-23-12-10-20-21(16-25(23)36)22(33-18(3)35)11-9-19-15-26(40-4)29(41-5)30(42-6)28(19)20/h10,12,15-17,22,24H,7-9,11,13-14H2,1-6H3,(H,32,39)(H,33,35)(H,34,36)(H,37,38)/t22-,24-/m0/s1
4.3 InChlKey
FQEZHIOFXIROAZ-UPVQGACJSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)NCCCC(=O)O)NC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)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
