3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-6.4642 0.6025 -0.5890 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 2.7248 1.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 1.1274 2.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 1.6460 -2.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4522 1.2325 -1.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7219 0.2328 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8167 2.8288 -2.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 0.8622 0.8674 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 1.5137 -0.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5604 1.5528 0.5001 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4417 -1.7570 -0.9523 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 1.0561 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 1.7460 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 0.8888 1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 1.0195 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 0.1803 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 1.8573 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 1.2711 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 1.9292 0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3196 2.1550 -0.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3675 1.4181 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 3.4295 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6052 0.0041 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 2.2486 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9153 -1.1559 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5373 -0.3977 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 -2.2470 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4847 -0.8660 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 -1.3832 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 -3.5591 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 -2.6904 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7170 -1.9167 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 -0.9747 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 -3.7602 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9451 -3.0760 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7087 -2.1341 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 -3.1848 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 -4.4242 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 0.0569 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3187 1.7881 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 2.7858 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 0.3242 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 1.8685 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 0.0138 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 1.5737 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 0.1253 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 -0.8483 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 1.5805 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 0.7759 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2087 3.1827 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 1.4148 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 1.9643 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8777 1.6684 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 3.9147 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 3.7268 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 3.8311 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2614 0.1588 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0099 -2.3201 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 -0.5639 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4516 -4.3925 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3170 1.7330 -3.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -2.8714 2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4887 -1.8505 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -0.1736 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -4.7673 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1353 -3.8877 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9305 -2.2077 -2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -4.8967 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 -4.2013 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -5.1397 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 28 1 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 61 1 0 0 0 0
7 24 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
9 49 1 0 0 0 0
10 19 1 0 0 0 0
10 53 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 58 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 19 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 57 1 0 0 0 0
27 30 2 0 0 0 0
28 32 2 0 0 0 0
28 33 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
30 60 1 0 0 0 0
31 34 2 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
32 63 1 0 0 0 0
33 36 2 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
4.2 InChl
InChI=1S/C27H32N4O6S/c1-17-7-9-21(10-8-17)38(36,37)30-18(2)26(33)31-13-11-19(12-14-31)25(32)29-24(27(34)35)15-20-16-28-23-6-4-3-5-22(20)23/h3-10,16,18-19,24,28,30H,11-15H2,1-2H3,(H,29,32)(H,34,35)/t18-,24-/m0/s1
4.3 InChlKey
DWPZSOLOUWKGBU-UUOWRZLLSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C)C(=O)N2CCC(CC2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O
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
