3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-0.1766 -2.4996 -0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2925 -1.5427 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 -0.5312 -2.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6621 -0.4858 2.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2423 -0.3042 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 0.8936 -1.2106 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0586 2.2779 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 -0.2146 -0.6161 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9708 0.9837 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 -0.1211 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 -0.1752 -0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4512 1.0101 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -1.4952 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 -1.4491 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1032 -0.2379 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5681 -0.2667 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3861 2.2025 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3437 2.8196 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7856 -0.9460 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -0.3504 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 -0.1477 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 0.5646 -2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 0.3383 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 2.8627 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 4.0955 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 -0.3730 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2863 -0.1700 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4988 -1.0200 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8335 4.1235 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 4.7418 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 0.2642 3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 1.5997 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 -0.2828 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5096 -2.9511 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9946 -0.4148 3.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 -3.6366 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9919 -3.2296 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -5.1522 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7804 -0.5728 3.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9798 -0.2072 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 -0.1222 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 1.8993 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 1.0089 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -1.1061 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 -1.6715 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3342 -2.3537 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 2.9419 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 -0.4190 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -0.0597 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 0.8587 2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 2.3856 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 4.6040 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8383 -0.0958 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4533 -1.5353 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 4.6160 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 5.7238 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 0.7314 4.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 2.2799 -3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 2.1679 -3.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 1.0942 -4.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2149 -3.3542 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 -0.4712 4.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 -3.2535 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 -3.3801 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3057 -2.9385 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2405 -4.2831 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5988 -2.6382 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6142 -5.5500 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 -5.6077 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8033 -5.4701 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4044 -0.6558 4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1637 -1.4772 3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1817 0.3373 3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8062 0.7509 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7889 -1.0627 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0422 -0.2398 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 34 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 39 1 0 0 0 0
5 33 1 0 0 0 0
5 40 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 41 1 0 0 0 0
9 12 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 23 2 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 25 2 0 0 0 0
19 28 2 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 32 1 0 0 0 0
23 31 1 0 0 0 0
23 50 1 0 0 0 0
24 29 1 0 0 0 0
24 51 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
26 33 2 0 0 0 0
27 33 1 0 0 0 0
27 53 1 0 0 0 0
28 35 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 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
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,9R)-5-acetyl-6-[2-[(2S)-butan-2-yl]oxyphenyl]-9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
4.2 InChl
InChI=1S/C33H36N2O5/c1-6-20(2)40-29-14-10-7-11-24(29)33-32-26(34-25-12-8-9-13-27(25)35(33)21(3)36)17-23(18-28(32)37)22-15-16-30(38-4)31(19-22)39-5/h7-16,19-20,23,33-34H,6,17-18H2,1-5H3/t20-,23+,33+/m0/s1
4.3 InChlKey
BWKVHCZHZKCQPZ-XWNKHFJGSA-N
4.4 Canonical SMILES
CC[C@H](C)OC1=CC=CC=C1[C@@H]2C3=C(C[C@H](CC3=O)C4=CC(=C(C=C4)OC)OC)NC5=CC=CC=C5N2C(=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
