3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 73 0 1 0 0 0 0 0999 V2000
-1.8620 1.8358 1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 3.0840 1.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8911 2.4786 -0.9155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 -2.0994 1.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9890 -4.3703 0.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1997 -1.3104 0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 -2.2445 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 -0.7736 0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7855 0.5060 -0.9660 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0230 -2.3844 -0.5930 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5581 -2.1733 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5934 -0.7445 -2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -1.5494 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0304 0.2892 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 0.6023 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8891 -0.0910 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 1.5416 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 0.9305 -1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 -2.1950 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 0.7169 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8642 2.1730 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6811 1.8695 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 -1.6301 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 0.3701 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 -0.6192 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9583 -3.2555 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -2.8549 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 0.1103 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8650 1.0708 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0762 1.0496 2.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2185 0.3239 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8910 -0.3329 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 4.4463 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0155 1.8402 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5907 2.5703 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3732 0.8198 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 -3.4464 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -2.5930 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 -2.7696 -2.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2515 -0.7253 -3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6031 -0.4688 -2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 -1.3664 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 0.6944 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -3.2662 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 1.7813 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 1.0915 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 -1.5520 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4016 -1.9055 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 -3.6209 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -2.7497 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 0.0962 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 1.1364 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 0.7174 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 1.4279 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8257 0.0007 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 1.1314 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6187 0.6782 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4332 -0.7482 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4269 1.2919 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 4.8043 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8399 4.5650 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3223 5.0462 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9017 2.4492 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8800 1.7610 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1694 0.8467 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5196 2.7898 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0757 3.1169 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9717 2.9722 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8740 1.1694 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8180 1.3397 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5817 -0.2494 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 30 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 22 1 0 0 0 0
3 34 1 0 0 0 0
4 23 2 0 0 0 0
5 26 2 0 0 0 0
6 32 2 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 42 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
8 47 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 59 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
26 27 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 35 1 0 0 0 0
29 36 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methylpropyl)acetamide
4.2 InChl
InChI=1S/C27H35N3O6/c1-15(2)13-29-24(33)14-28-21-10-8-18-19(12-22(21)32)20(30-16(3)31)9-7-17-11-23(34-4)26(35-5)27(36-6)25(17)18/h8,10-12,15,20H,7,9,13-14H2,1-6H3,(H,28,32)(H,29,33)(H,30,31)/t20-/m0/s1
4.3 InChlKey
NGRANMPZMSZEDE-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)CNC(=O)CNC1=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
