3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
-7.1089 -2.7169 -1.8747 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 1.4814 1.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 -2.6565 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0090 1.0048 -2.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 1.2215 2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 -3.3194 0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 -1.0592 -0.6832 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 2.5942 -0.7972 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 -0.7243 0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 0.3326 1.0560 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2537 -0.3759 0.6173 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0681 -0.3417 1.9055 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8879 0.2800 -0.1925 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2633 0.7248 2.7102 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3261 -1.5577 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -0.2844 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 0.0048 3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 1.3109 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 0.1589 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 -1.7936 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 3.7676 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 -2.0941 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 4.8425 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1769 4.3153 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4884 5.5046 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 4.9784 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 6.0516 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5038 -0.5936 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 -2.8436 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 -1.6144 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1632 -3.1135 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0885 -1.8842 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 -1.5829 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2546 0.5252 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 -2.6337 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3854 -1.4536 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5707 0.6544 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1361 -0.3350 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -4.0761 1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0028 -2.6993 -3.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7746 0.2207 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1323 -1.3099 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 0.3334 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 1.4030 3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6120 -0.8547 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 -0.3019 4.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 -1.2026 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -2.7344 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 2.7249 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 3.4563 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6938 -1.5714 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 4.4118 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5741 5.6145 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 5.0568 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 3.5159 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 6.3212 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 4.7865 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 4.2208 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 5.4253 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 6.8842 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 6.4567 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6756 -1.0279 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -3.6877 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9502 -1.5103 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 -2.4552 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 1.3314 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2738 -2.8430 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1563 1.5252 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1633 -0.2164 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 -4.3715 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -4.9996 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 -3.4717 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3963 -3.3773 -4.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 -3.0348 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9457 -1.6929 -3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
1 40 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 29 1 0 0 0 0
6 39 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 49 1 0 0 0 0
9 19 1 0 0 0 0
9 28 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 29 1 0 0 0 0
22 30 2 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 33 2 0 0 0 0
28 34 1 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 35 1 0 0 0 0
31 63 1 0 0 0 0
32 35 2 0 0 0 0
32 64 1 0 0 0 0
33 36 1 0 0 0 0
33 65 1 0 0 0 0
34 37 2 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
40 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
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[(2-methoxyphenyl)methyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C31H35N3O5S/c1-38-23-14-7-6-9-19(23)18-34-27(29(36)32-20-10-4-3-5-11-20)31-16-15-24(39-31)25(26(31)30(34)37)28(35)33-21-12-8-13-22(17-21)40-2/h6-9,12-17,20,24-27H,3-5,10-11,18H2,1-2H3,(H,32,36)(H,33,35)/t24-,25-,26-,27+,31+/m1/s1
4.3 InChlKey
UYMUDKSNVCILOD-YTXSASNOSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1CN2[C@H]([C@@]34C=C[C@@H](O3)[C@H]([C@@H]4C2=O)C(=O)NC5=CC(=CC=C5)SC)C(=O)NC6CCCCC6
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
