3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
-3.8799 -0.0953 2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 2.1034 2.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 4.2781 1.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 -4.3671 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 -2.4344 -1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7773 -0.5244 -4.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2425 3.9812 1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4722 4.2516 -1.2271 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8242 -0.3230 -1.9520 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 -3.5448 0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 -1.4118 0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 2.2400 1.1489 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9843 2.5239 -1.5980 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 -0.3430 -2.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9634 1.0368 -2.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 -1.0070 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 2.0413 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3135 -0.2279 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 2.0678 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 0.9602 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -4.5189 1.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0429 -3.2331 0.7703 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2652 -2.2981 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8800 0.9789 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 -0.4362 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 -2.6568 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 -5.4394 2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9698 3.1774 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 -3.1819 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -1.4185 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 -5.3316 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 2.0911 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 3.1883 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 -2.3244 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7518 -4.7773 3.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8724 -0.4160 -2.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2080 -0.3956 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4603 -0.4177 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8778 -1.0877 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1785 0.4179 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 2.6268 4.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8061 4.2804 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5812 -0.2749 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 1.3958 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1380 1.5383 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4204 0.7043 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5908 3.2246 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 3.3788 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -0.9870 -3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 1.5162 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1716 0.8780 -3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4065 3.0390 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 1.8204 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -4.2133 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -2.6992 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 -2.8229 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 -0.2362 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 0.2345 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -6.3177 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -5.8192 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 -4.4401 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0177 4.0355 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 -1.0616 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3374 -5.6809 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -4.7515 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 -6.2166 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9937 -3.9970 3.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 -5.5200 4.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -4.3342 3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 -1.4509 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2729 0.4695 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0084 -0.3277 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3335 -1.3136 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7725 -1.8549 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 -1.5604 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8802 -0.6543 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 0.3079 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 2.5643 4.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 3.6762 3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8467 2.0397 4.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -0.8836 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8360 4.2430 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2806 5.2081 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3597 3.4347 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5072 0.8073 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6407 2.1176 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0561 2.6092 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 39 1 0 0 0 0
2 32 1 0 0 0 0
2 41 1 0 0 0 0
3 33 1 0 0 0 0
3 42 1 0 0 0 0
4 29 2 0 0 0 0
5 34 2 0 0 0 0
6 36 2 0 0 0 0
7 47 2 0 0 0 0
8 48 2 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
9 57 1 0 0 0 0
10 22 1 0 0 0 0
10 26 1 0 0 0 0
10 61 1 0 0 0 0
11 34 1 0 0 0 0
11 38 1 0 0 0 0
11 70 1 0 0 0 0
12 44 1 0 0 0 0
12 47 1 0 0 0 0
12 86 1 0 0 0 0
13 45 1 0 0 0 0
13 48 1 0 0 0 0
13 87 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 25 2 0 0 0 0
19 20 1 0 0 0 0
19 28 2 0 0 0 0
20 24 2 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
21 31 1 0 0 0 0
21 54 1 0 0 0 0
22 34 1 0 0 0 0
22 55 1 0 0 0 0
23 29 1 0 0 0 0
23 56 1 0 0 0 0
24 32 1 0 0 0 0
25 30 1 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 35 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 33 1 0 0 0 0
28 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 33 2 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 40 2 0 0 0 0
38 43 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 44 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
43 46 2 0 0 0 0
43 81 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 85 1 0 0 0 0
47 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-methylpentanamide
4.2 InChl
InChI=1S/C35H39N5O8/c1-7-17(2)30(33(43)37-20-9-12-24-26(15-20)40-35(45)34(44)39-24)38-25-13-10-21-22(16-27(25)42)23(36-18(3)41)11-8-19-14-28(46-4)31(47-5)32(48-6)29(19)21/h9-10,12-17,23,30H,7-8,11H2,1-6H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)(H,40,45)/t17-,23+,30+/m1/s1
4.3 InChlKey
NIKKHWLRKHCEOZ-ONOGJJLKSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)NC1=CC2=C(C=C1)NC(=O)C(=O)N2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)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
