3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
3.3395 3.2369 -3.5679 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 0.5728 2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 2.3555 1.8895 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 2.7472 -0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -4.0639 1.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 -2.6470 -1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0520 -4.3799 -1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 -2.6548 -0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 -2.6667 0.8967 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 -0.5002 -1.2291 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 1.8900 -1.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 -2.7365 -1.2057 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8403 -2.0212 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 -2.3405 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 -0.5219 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 -0.9134 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 0.2596 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 0.0640 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 -2.4006 1.3739 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9596 -1.8485 0.6464 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7169 -3.3335 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -2.4815 2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5205 -2.2240 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8534 0.7709 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0776 -0.3534 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 1.1673 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 -3.2317 1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 -0.9798 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 -3.7586 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 -1.7343 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 1.6722 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 1.8713 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 -1.1389 3.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9552 -3.4883 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9783 -0.1436 -2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0540 -3.2061 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 0.5044 -3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 -0.4418 2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 3.6169 2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8593 2.2286 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 1.7894 -2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 3.2055 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 4.0826 -2.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1564 3.6227 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 4.6973 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 2.9547 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 5.1039 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 3.3612 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 4.4358 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 -3.8003 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -2.1726 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -2.5201 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 -0.3732 -2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 -0.1143 -3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0448 -1.7131 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7990 -0.8395 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 -4.3663 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 -1.9554 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 -3.2054 3.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9476 -2.8590 3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -3.6378 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 0.7274 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 1.3236 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8806 -3.6817 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -4.1424 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 -4.5126 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 -0.2637 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 -0.3734 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -1.2306 4.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -0.7946 3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 0.1952 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2819 -1.0447 -3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8321 0.5425 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 -2.1422 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9446 -3.7833 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7253 -3.4900 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 -0.1856 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 0.6723 -4.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 -0.4524 3.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 -1.4256 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 -0.2324 3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2162 4.0320 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 4.3109 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6829 3.4986 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 3.0474 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9771 1.8221 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0730 1.4546 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5885 5.1479 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 5.2311 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 2.1162 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 5.9372 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 2.8407 3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 4.7512 3.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
1 43 1 0 0 0 0
2 24 1 0 0 0 0
2 38 1 0 0 0 0
3 31 1 0 0 0 0
3 39 1 0 0 0 0
4 32 1 0 0 0 0
4 40 1 0 0 0 0
5 27 2 0 0 0 0
6 30 2 0 0 0 0
7 34 2 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 58 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 61 1 0 0 0 0
10 30 1 0 0 0 0
10 35 1 0 0 0 0
10 71 1 0 0 0 0
11 41 2 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
15 17 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 18 1 0 0 0 0
16 25 2 0 0 0 0
17 18 1 0 0 0 0
17 26 2 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 29 1 0 0 0 0
19 55 1 0 0 0 0
20 30 1 0 0 0 0
20 56 1 0 0 0 0
21 27 1 0 0 0 0
21 57 1 0 0 0 0
22 33 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 62 1 0 0 0 0
26 32 1 0 0 0 0
26 63 1 0 0 0 0
28 67 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
31 32 2 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 41 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
43 88 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
45 47 1 0 0 0 0
45 89 1 0 0 0 0
46 48 2 0 0 0 0
46 90 1 0 0 0 0
47 49 2 0 0 0 0
47 91 1 0 0 0 0
48 49 1 0 0 0 0
48 92 1 0 0 0 0
49 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pentanamide
4.2 InChl
InChI=1S/C38H44N4O6S/c1-7-22(2)35(38(45)39-18-17-33-41-30(21-49-33)24-11-9-8-10-12-24)42-29-16-14-26-27(20-31(29)44)28(40-23(3)43)15-13-25-19-32(46-4)36(47-5)37(48-6)34(25)26/h8-12,14,16,19-22,28,35H,7,13,15,17-18H2,1-6H3,(H,39,45)(H,40,43)(H,42,44)/t22-,28+,35+/m1/s1
4.3 InChlKey
VALUSZQUVFDSFI-KEOAVVEJSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)NCCC1=NC(=CS1)C2=CC=CC=C2)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
