3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 94 0 1 0 0 0 0 0999 V2000
-1.6058 -0.9129 2.5346 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0850 -0.5920 -1.9426 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5240 1.6857 -2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6250 4.1253 -1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3262 -4.5549 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8286 0.6116 4.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 -3.2604 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7882 2.0509 -2.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 0.2098 2.2406 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 -4.3775 -1.1618 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3908 -2.8694 0.9155 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 3.4299 1.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 -0.7411 0.9057 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 0.0048 2.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7674 1.3414 1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 2.0031 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3622 -1.0078 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 1.9227 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 0.6773 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -0.5510 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6065 0.6060 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7098 3.0740 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 -2.2807 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 -1.1117 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3510 1.7608 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9027 2.9920 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 -3.4555 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0815 -3.3138 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 -2.2340 -1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 0.4959 3.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 -4.2997 -2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9662 0.6360 3.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9643 -5.2770 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9452 -1.3122 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 -5.0004 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4501 1.8394 -3.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 4.4766 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 -3.6137 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5140 1.4014 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 1.5076 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 2.6208 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 0.4638 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5219 2.7659 1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -1.5428 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9547 0.3817 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2980 2.8726 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7169 1.8465 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0571 0.6194 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 0.5595 2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4220 3.3261 -2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 -0.4452 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 2.0670 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7395 1.1911 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 3.0499 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 1.5462 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 0.1427 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 4.0387 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -2.5446 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 -0.6642 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -2.1901 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 -5.2038 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -4.5456 -3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -3.2923 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2609 1.3502 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3240 0.9996 4.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4209 -0.3364 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8005 -5.2156 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5819 -6.3041 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2724 -2.2210 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4172 -1.6008 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8293 -0.7179 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 -5.1672 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -5.7205 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4609 1.7500 -4.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 2.8261 -4.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8253 1.0562 -4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1249 4.6599 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3536 3.6871 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0974 5.3950 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5938 -3.2884 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 3.2566 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8472 4.3770 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4715 -0.5879 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7683 3.8457 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3970 -0.1675 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 1.3886 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2513 3.3145 -2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7462 4.1304 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8574 3.5061 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
1 49 1 0 0 0 0
2 21 1 0 0 0 0
2 34 1 0 0 0 0
3 25 1 0 0 0 0
3 36 1 0 0 0 0
4 26 1 0 0 0 0
4 37 1 0 0 0 0
5 27 2 0 0 0 0
6 30 2 0 0 0 0
7 38 2 0 0 0 0
8 47 1 0 0 0 0
8 50 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 56 1 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
10 61 1 0 0 0 0
11 38 1 0 0 0 0
11 44 1 0 0 0 0
11 80 1 0 0 0 0
12 41 1 0 0 0 0
12 43 1 0 0 0 0
12 82 1 0 0 0 0
13 42 1 0 0 0 0
13 44 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 18 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
24 29 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 35 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 38 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
39 45 1 0 0 0 0
40 42 1 0 0 0 0
40 43 2 0 0 0 0
41 46 1 0 0 0 0
42 49 2 0 0 0 0
43 81 1 0 0 0 0
45 48 2 0 0 0 0
45 83 1 0 0 0 0
46 47 2 0 0 0 0
46 84 1 0 0 0 0
47 48 1 0 0 0 0
48 85 1 0 0 0 0
49 86 1 0 0 0 0
50 87 1 0 0 0 0
50 88 1 0 0 0 0
50 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(6-methoxy-1H-indol-3-yl)-1,3-thiazol-2-yl]butanamide
4.2 InChl
InChI=1S/C37H39N5O7S/c1-20(43)40-27-12-8-21-15-32(47-3)35(48-4)36(49-5)34(21)24-11-13-28(31(44)17-25(24)27)38-14-6-7-33(45)42-37-41-30(19-50-37)26-18-39-29-16-22(46-2)9-10-23(26)29/h9-11,13,15-19,27,39H,6-8,12,14H2,1-5H3,(H,38,44)(H,40,43)(H,41,42,45)/t27-/m0/s1
4.3 InChlKey
DKOVLOPSUAGEBS-MHZLTWQESA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NC4=NC(=CS4)C5=CNC6=C5C=CC(=C6)OC)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
