3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
5.7182 -2.0710 -1.4827 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1932 0.4813 -2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 -1.3604 -2.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6098 -3.4309 -1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 4.2738 0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 1.4687 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 1.4449 4.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 0.9989 1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 2.9071 -0.4902 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4997 0.2249 -0.8575 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3873 -1.1751 0.9582 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4858 0.7313 2.3238 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2938 -0.7058 2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0216 -1.8257 1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5850 1.1787 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5236 0.3294 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -1.7162 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5936 -0.6642 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 2.3183 -1.1213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9725 2.3715 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3415 3.3951 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -0.5494 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 0.2897 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 -2.6402 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 2.2626 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4568 -4.2096 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0113 -4.2599 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5487 -3.1553 2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 3.0518 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 -2.9733 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0442 -2.3674 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 1.0286 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3898 -1.4775 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 -2.5213 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 1.3018 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9341 4.1285 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 4.4090 -2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 1.3327 2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -0.9063 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1674 1.5822 2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9465 1.6682 -2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6914 -2.0340 -4.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9053 -3.1356 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 1.3746 3.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 -0.7033 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 -0.9865 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 -2.7926 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 -1.8392 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 1.8109 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 0.9395 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 2.9785 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 2.8860 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 -0.4194 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 -3.4537 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5004 -3.8712 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4089 -5.1927 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2498 3.8241 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3325 -5.1017 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8746 -4.3412 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1241 -2.5562 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7245 -3.6523 2.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 0.4754 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 3.4493 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 4.6534 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 4.8803 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 3.8976 -3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5342 5.0906 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 5.0145 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 0.2171 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4452 0.7365 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9282 1.7026 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1225 2.4931 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 2.3783 -2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 2.1238 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0204 1.4570 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 -1.6558 -4.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 -3.1137 -3.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4012 -1.8419 -4.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5806 -3.9478 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2860 -2.2007 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8752 -3.0689 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 39 1 0 0 0 0
2 22 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 34 1 0 0 0 0
4 43 1 0 0 0 0
5 29 2 0 0 0 0
6 35 2 0 0 0 0
7 38 2 0 0 0 0
8 12 1 0 0 0 0
8 38 1 0 0 0 0
8 50 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
9 57 1 0 0 0 0
10 35 1 0 0 0 0
10 39 1 0 0 0 0
10 69 1 0 0 0 0
11 31 1 0 0 0 0
11 39 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 49 1 0 0 0 0
20 29 1 0 0 0 0
20 51 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 52 1 0 0 0 0
22 33 1 0 0 0 0
23 32 1 0 0 0 0
23 53 1 0 0 0 0
24 34 1 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
25 32 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
30 31 2 0 0 0 0
32 62 1 0 0 0 0
33 34 2 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 40 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylbutanamide
4.2 InChl
InChI=1S/C32H38N4O6S/c1-16(2)28(31(39)36-32-35-23-8-7-9-26(23)43-32)34-22-13-11-19-20(15-24(22)38)21(33-17(3)37)12-10-18-14-25(40-4)29(41-5)30(42-6)27(18)19/h11,13-16,21,28H,7-10,12H2,1-6H3,(H,33,37)(H,34,38)(H,35,36,39)/t21-,28-/m0/s1
4.3 InChlKey
KGBLWQMWSLTQDY-KMRXNPHXSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)NC1=NC2=C(S1)CCC2)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
