3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-2.2524 -0.2194 2.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 1.4176 2.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 2.9152 0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3029 -4.0874 0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -2.9135 -3.4769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0253 -1.1187 -0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8090 2.3975 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 -1.8593 -1.5237 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 -2.3035 1.1963 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4581 0.6030 0.8000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -1.5079 -1.9607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4604 -0.2321 -2.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 1.1265 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 -1.5393 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1575 1.2222 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 0.4642 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5920 -0.4229 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5653 0.5328 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2381 -2.6344 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 2.0436 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4233 -0.0402 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 1.3559 1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 2.1108 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -2.9352 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -1.8712 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 -0.5998 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7015 -2.5330 -2.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 -1.4336 1.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0044 -2.7926 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 -1.5146 2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5722 -2.2537 2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0027 -0.6589 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 2.4101 3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3896 2.3358 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 1.5284 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9766 2.4447 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 3.3600 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 3.9103 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8318 3.2923 -2.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 -2.3114 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 -0.2220 -3.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 -0.2967 -3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 1.9135 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 1.3437 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 -1.6012 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -3.4582 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 2.6302 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 0.8411 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 0.1564 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -3.2737 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1065 -0.7440 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3987 -1.8611 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7339 -3.1976 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 -3.5144 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 -1.9722 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 -2.1499 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 -1.4470 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 -2.8260 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 -2.9649 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3807 -1.6074 2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1789 3.4123 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 2.2482 3.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 2.3300 4.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1693 3.0970 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6483 1.4908 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3390 2.0093 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 0.9059 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 0.9682 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7765 2.1208 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 3.6013 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 4.6627 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 3.3730 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 30 1 0 0 0 0
2 22 1 0 0 0 0
2 33 1 0 0 0 0
3 23 1 0 0 0 0
3 34 1 0 0 0 0
4 24 2 0 0 0 0
5 27 2 0 0 0 0
6 32 2 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 45 1 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
9 50 1 0 0 0 0
10 32 1 0 0 0 0
10 35 1 0 0 0 0
10 67 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 49 1 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 70 1 0 0 0 0
38 39 2 0 0 0 0
38 71 1 0 0 0 0
39 72 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-(furan-2-ylmethyl)propanamide
4.2 InChl
InChI=1S/C29H33N3O7/c1-16(29(35)30-15-19-7-6-12-39-19)31-23-11-9-20-21(14-24(23)34)22(32-17(2)33)10-8-18-13-25(36-3)27(37-4)28(38-5)26(18)20/h6-7,9,11-14,16,22H,8,10,15H2,1-5H3,(H,30,35)(H,31,34)(H,32,33)/t16-,22-/m0/s1
4.3 InChlKey
MEWLXKRAPPNILA-AOMKIAJQSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)NCC1=CC=CO1)NC2=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
