3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-4.6997 5.2701 0.0977 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 5.0895 -1.8060 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 5.6714 -1.7688 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -0.5909 0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6475 -0.9835 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -2.6309 -1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7635 0.9100 1.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0466 0.5298 2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 -3.0072 -1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -5.7875 -0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 -6.2906 -0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 1.8006 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9731 -1.6185 -1.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9844 2.8452 -2.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 3.1905 1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0237 2.8365 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6337 -1.5753 1.3283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0953 -3.4653 -0.3018 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2321 -2.9738 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -3.5128 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 -1.4169 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -2.3065 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 -0.1649 1.7199 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6420 1.4608 0.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8246 1.3032 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 0.5218 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3890 -0.9160 0.4776 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5290 -0.3296 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 -4.8324 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 -2.1075 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7856 -0.1350 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -1.0251 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5563 -1.8896 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1610 -4.9601 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6157 1.0141 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5710 -0.8376 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 1.1998 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4058 0.3059 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 3.4110 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7446 2.2803 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6673 0.4922 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 4.8544 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0012 2.4621 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4616 1.5700 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 4.3386 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4984 -1.4272 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -2.9546 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 -3.6788 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4249 -3.6084 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 -4.3855 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 -0.2124 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0059 1.1729 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4074 1.6840 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 1.9053 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 0.5696 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 -1.2528 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 3.3933 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 -2.9076 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1974 -1.6412 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1648 -1.8967 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1885 -2.9041 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 -4.7038 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -4.3136 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0231 1.8305 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 1.3415 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8281 -2.9137 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0489 -0.1893 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5511 -6.3083 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6296 3.2974 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4404 1.7138 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 4.8363 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 4.0680 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 5.0334 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 42 1 0 0 0 0
3 42 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 18 1 0 0 0 0
6 58 1 0 0 0 0
7 26 1 0 0 0 0
7 64 1 0 0 0 0
8 28 1 0 0 0 0
8 65 1 0 0 0 0
9 30 1 0 0 0 0
9 66 1 0 0 0 0
10 29 2 0 0 0 0
11 34 1 0 0 0 0
11 68 1 0 0 0 0
12 35 2 0 0 0 0
13 36 2 0 0 0 0
14 39 2 0 0 0 0
15 40 1 0 0 0 0
15 45 1 0 0 0 0
16 24 1 0 0 0 0
16 39 1 0 0 0 0
16 57 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 28 1 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 33 1 0 0 0 0
27 56 1 0 0 0 0
28 31 2 0 0 0 0
29 34 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
37 40 1 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
40 43 2 0 0 0 0
41 44 2 0 0 0 0
41 67 1 0 0 0 0
43 44 1 0 0 0 0
43 69 1 0 0 0 0
44 70 1 0 0 0 0
45 71 1 0 0 0 0
45 72 1 0 0 0 0
45 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
4.2 InChl
InChI=1S/C29H28F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15,17,22,34,36,38,40,42H,6-9H2,1-2H3,(H,33,41)/t10-,13-,15-,17-,22+,28-/m0/s1
4.3 InChlKey
RQIOYWADAKTIJC-XUKKXQNXSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(F)(F)F)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(F)(F)F)O
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
