3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-0.6879 1.3400 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 3.5227 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 3.6591 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 -3.8686 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4485 -3.3069 0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 -1.6883 1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6714 -1.8046 0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -3.4214 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 -0.7919 -0.5822 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 -2.4072 -0.5125 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4359 -2.0038 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8985 -0.7155 -2.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -2.1853 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 0.4205 -1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7399 0.3510 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -0.8477 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 1.3983 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 1.5410 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 -3.2066 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 -0.5978 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 2.5083 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 2.5803 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 -3.2492 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -1.5272 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -2.6820 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8795 -2.3126 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4520 -1.5107 2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -2.8781 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 0.7479 2.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8123 0.4046 0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4436 4.5860 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 -1.7440 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 3.5931 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 1.5193 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1230 0.8182 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7372 2.4156 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 1.6500 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 3.4427 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 2.6771 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 3.5734 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 -3.4846 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 -1.9335 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2211 -2.8202 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 -0.4210 -3.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -0.9120 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 -0.9707 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3401 1.6032 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -4.1275 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 0.4222 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 -1.1573 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -4.3025 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4906 -0.4508 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4665 -1.8542 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8286 -1.6393 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 -3.6514 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 -2.5673 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2717 0.8098 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 -0.3062 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 1.2858 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0348 0.1461 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 5.0839 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4228 4.2112 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4524 5.3143 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0247 4.5280 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 3.4791 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 2.7633 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4244 -0.9100 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5593 1.6930 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8540 0.0032 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9718 1.0720 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4279 2.3256 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 0.9774 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7534 4.1409 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 2.7806 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 4.3736 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 29 1 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 22 1 0 0 0 0
3 33 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 46 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
8 51 1 0 0 0 0
9 30 1 0 0 0 0
9 32 1 0 0 0 0
9 67 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 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 47 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
20 49 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 50 1 0 0 0 0
26 27 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 38 1 0 0 0 0
36 71 1 0 0 0 0
37 39 2 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 73 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
40 75 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-(1-phenylethyl)acetamide
4.2 InChl
InChI=1S/C31H35N3O6/c1-18(20-9-7-6-8-10-20)33-28(37)17-32-25-14-12-22-23(16-26(25)36)24(34-19(2)35)13-11-21-15-27(38-3)30(39-4)31(40-5)29(21)22/h6-10,12,14-16,18,24H,11,13,17H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)/t18?,24-/m0/s1
4.3 InChlKey
MKQKCAMSKXZWEI-LUTIACGYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC(=O)CNC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)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
