3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
0.2134 1.3105 -0.9506 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 0.9413 -0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0743 -0.7060 -1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 -2.8582 1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 -1.5304 -1.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -5.6436 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 -4.2789 -1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 -6.4577 -1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0041 2.7045 1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4500 2.4206 -0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 -0.6285 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 -3.4770 -0.8095 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1987 -0.0207 0.4516 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8825 3.4490 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 2.1400 0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4450 3.2030 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6602 4.3264 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 2.4458 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 1.2114 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 4.1918 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 4.5236 -2.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1026 5.2441 -2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 0.4507 2.5740 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7611 1.1985 2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 0.5499 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 -0.2513 1.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8779 -1.0432 2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1784 3.3979 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2962 -0.0721 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 -1.6518 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 -0.3475 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -1.9986 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 -1.1983 -0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6709 -2.5874 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -0.8448 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 -0.1005 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -4.8484 -0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7964 -0.3097 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 -5.3070 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8537 0.5004 0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8220 1.9522 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9063 2.4429 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 2.9363 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 4.9185 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 3.8007 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0931 2.9280 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 3.1314 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 4.5279 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 5.1332 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0285 4.3568 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 5.1336 -2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 6.2072 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 5.4535 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 0.9235 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4796 1.5590 3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 0.5868 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 0.2148 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -1.4141 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -1.1211 4.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 4.1321 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1822 2.7382 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 2.9504 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 -2.4001 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 -0.4319 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 -0.8337 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8722 -3.0310 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -1.3004 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 -0.0901 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 -3.1661 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2874 -0.4309 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 0.9634 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 -4.9306 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0241 -1.3812 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8464 -0.0714 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6703 0.4512 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 -5.3855 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8711 0.4824 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2465 -0.9957 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 -4.5759 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 3.6425 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 19 1 0 0 0 0
2 29 1 0 0 0 0
3 29 2 0 0 0 0
4 34 2 0 0 0 0
5 35 2 0 0 0 0
6 37 1 0 0 0 0
6 76 1 0 0 0 0
7 39 1 0 0 0 0
7 79 1 0 0 0 0
8 39 2 0 0 0 0
9 41 1 0 0 0 0
9 80 1 0 0 0 0
10 41 2 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
11 68 1 0 0 0 0
12 34 1 0 0 0 0
12 37 1 0 0 0 0
12 69 1 0 0 0 0
13 40 1 0 0 0 0
13 77 1 0 0 0 0
13 78 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 25 2 0 0 0 0
20 28 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
27 32 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 1 0 0 0 0
33 67 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 39 1 0 0 0 0
37 72 1 0 0 0 0
38 40 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
40 41 1 0 0 0 0
40 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-5-[[(2R)-1-[[(S)-carboxy(hydroxy)methyl]amino]-3-[[(4R,8S,11R)-11-(1-ethylcyclopentyl)-3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),5-dien-11-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C28H39N3O9S/c1-2-27(11-3-4-12-27)28(13-10-15-6-5-7-16-20(15)21(28)40-26(16)39)41-14-18(22(33)31-23(34)25(37)38)30-19(32)9-8-17(29)24(35)36/h5,7,15-18,23,34H,2-4,6,8-14,29H2,1H3,(H,30,32)(H,31,33)(H,35,36)(H,37,38)/t15-,16-,17+,18+,23+,28+/m1/s1
4.3 InChlKey
JEQYDKNRDGWDIA-ACZWGVIWSA-N
4.4 Canonical SMILES
CCC1(CCCC1)[C@@]2(CC[C@H]3CC=C[C@@H]4C3=C2OC4=O)SC[C@@H](C(=O)N[C@H](C(=O)O)O)NC(=O)CC[C@@H](C(=O)O)N
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
