3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
4.9819 5.9886 -0.8204 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4007 1.3489 -1.9980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4435 -0.0789 -3.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 -2.6246 -2.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 3.7933 1.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 -0.0215 4.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7481 0.6726 1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8631 -3.6842 1.7704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6607 -4.7703 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1113 0.2986 2.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0564 2.6493 0.5972 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 0.1850 -0.7255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 -0.1505 2.4500 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6414 -1.6916 2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 -2.3812 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 0.6360 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 -1.7797 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 0.2766 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 -0.4847 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6538 0.0820 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1434 1.6709 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 -2.4877 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 0.4954 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 -0.6352 -2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0042 -1.9175 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 2.0674 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 2.6090 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5430 1.1020 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1846 2.2697 -0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0690 0.3217 3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 3.4010 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 0.9560 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3855 0.8551 2.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 4.7166 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 2.4095 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 -0.3067 -4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3170 -2.4696 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 -1.0861 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 -1.7003 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 -1.7197 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6412 -2.9392 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 -3.5594 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9716 -2.9747 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 5.5011 -2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5090 -4.8431 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 0.1227 3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 -2.1214 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 -1.9892 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -3.4481 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -2.3533 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 0.6111 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 1.9257 3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -3.4858 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 0.1370 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3139 0.7251 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 2.1377 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 3.3147 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0814 3.0574 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 3.5690 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6955 0.3138 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1513 0.7250 3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2860 1.9192 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2830 4.5817 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 5.0937 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8202 3.3479 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8162 2.4726 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1796 2.2764 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2249 0.5637 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 0.2024 -5.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0052 -1.3764 -4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9935 0.1024 -4.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3002 -2.8047 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0279 -3.0878 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6437 -1.4263 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -1.2825 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2514 -1.2381 -2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3319 -3.4665 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6267 6.2081 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 5.5241 -3.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2531 4.5035 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 -5.7308 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5015 -4.9478 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
1 44 1 0 0 0 0
2 20 1 0 0 0 0
2 35 1 0 0 0 0
3 24 1 0 0 0 0
3 36 1 0 0 0 0
4 25 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 32 2 0 0 0 0
8 41 1 0 0 0 0
8 45 1 0 0 0 0
9 42 1 0 0 0 0
9 45 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 51 1 0 0 0 0
11 26 1 0 0 0 0
11 29 1 0 0 0 0
11 57 1 0 0 0 0
12 32 1 0 0 0 0
12 38 1 0 0 0 0
12 68 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
20 24 1 0 0 0 0
21 27 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
23 28 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
28 55 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 58 1 0 0 0 0
31 59 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
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 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
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 75 1 0 0 0 0
40 43 2 0 0 0 0
40 76 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
4.2 InChl
InChI=1S/C33H37N3O8S/c1-18(37)34-23-9-6-19-14-29(40-2)31(41-3)32(42-4)30(19)21-8-10-24(26(38)16-22(21)23)36-25(12-13-45-5)33(39)35-20-7-11-27-28(15-20)44-17-43-27/h7-8,10-11,14-16,23,25H,6,9,12-13,17H2,1-5H3,(H,34,37)(H,35,39)(H,36,38)/t23-,25-/m0/s1
4.3 InChlKey
LIDRZWHCAFXAAU-ZCYQVOJMSA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)NC4=CC5=C(C=C4)OCO5)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
