3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-6.8312 -0.8308 2.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6588 -1.5006 2.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 -1.7433 -2.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 1.7747 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 2.7644 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 1.9355 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 -3.9320 -2.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2997 -0.3183 -0.4191 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 -2.4389 -0.4528 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6166 0.3457 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5186 1.3689 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8882 0.3934 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 2.7765 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8101 1.8026 -2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 0.6295 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7180 2.7746 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9405 -1.0667 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6972 -1.1694 1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 -0.3010 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 -2.5033 0.4955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9662 -1.5389 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2646 -1.3562 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 0.6002 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1763 -0.1010 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 -2.3903 1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7126 -0.9897 2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -2.0606 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 0.4526 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1877 0.8054 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 0.0248 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 1.3722 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 0.5345 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 1.8719 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1225 1.4554 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 -3.1628 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4150 -2.8916 -2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 1.0066 -2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7023 4.1474 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0658 1.4583 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2529 1.4478 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5647 1.0375 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 -0.2696 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9034 0.0147 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 3.2142 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1685 3.4226 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 1.7718 -3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 2.1658 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 0.6156 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 1.6394 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5849 3.7856 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7656 2.4992 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9893 -1.3254 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3639 -1.8571 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 -1.0603 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 -3.5306 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7661 1.3596 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -2.9111 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 -2.9450 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 -1.0641 3.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 -0.6279 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7134 -0.8823 3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.1297 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 1.8428 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -1.8081 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 0.1686 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 -3.0334 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -3.5817 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3902 -1.8647 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 1.4606 -3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 1.0108 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 -0.0225 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 4.7294 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 4.4307 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 4.3738 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0456 1.9472 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2512 0.3802 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5525 1.7472 3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 61 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 31 1 0 0 0 0
4 37 1 0 0 0 0
5 33 1 0 0 0 0
5 38 1 0 0 0 0
6 34 1 0 0 0 0
6 39 1 0 0 0 0
7 35 2 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 54 1 0 0 0 0
9 20 1 0 0 0 0
9 35 1 0 0 0 0
9 64 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 27 2 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 34 2 0 0 0 0
35 36 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 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
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]methyl]cyclohexyl]acetic acid
4.2 InChl
InChI=1S/C30H38N2O7/c1-18(33)32-22-10-8-19-14-25(37-2)28(38-3)29(39-4)27(19)20-9-11-23(24(34)15-21(20)22)31-17-30(16-26(35)36)12-6-5-7-13-30/h9,11,14-15,22H,5-8,10,12-13,16-17H2,1-4H3,(H,31,34)(H,32,33)(H,35,36)/t22-/m0/s1
4.3 InChlKey
WJWHEQSQXRAVBC-QFIPXVFZSA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCC4(CCCCC4)CC(=O)O)OC)OC)OC
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
