3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
1.9771 -0.7212 -0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 1.8317 -1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3080 -2.8664 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 3.2762 1.8752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.7984 0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -5.1659 0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0317 4.9855 0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 2.1532 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 -2.5096 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4729 2.3284 -1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3648 -3.3848 0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8882 -2.4226 0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 2.3871 -0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3609 1.3186 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 2.8459 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4609 0.0893 0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3870 1.7019 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 0.4274 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 3.5552 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -1.6492 -0.1445 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9449 -1.9130 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -2.9723 -0.8759 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9586 -0.5771 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 1.9428 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 3.8443 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 -4.2148 -0.3445 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2285 -3.8424 0.7498 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3093 -0.3249 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 0.9351 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 3.1082 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 -5.0423 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 -1.4006 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 1.2193 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 3.9145 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 -1.1188 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 0.1456 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 4.1200 3.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6804 -2.1284 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4731 0.4008 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 -1.8700 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4208 -0.6082 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 1.7199 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 0.9852 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3604 3.3499 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 -0.4605 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 4.0300 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 4.3162 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 -1.2361 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -0.9763 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3988 -2.2683 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 -3.2486 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 2.9324 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 -4.6739 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 -3.4380 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 2.5301 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -5.8224 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8406 -5.4707 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -4.7344 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3974 -1.6324 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 -3.1238 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3557 3.8026 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5237 3.5557 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4438 4.9660 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -2.2981 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7946 -5.3636 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7860 3.5484 3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 4.9951 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 4.4239 3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8069 1.3762 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7720 -2.6485 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4684 -0.4096 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4124 -3.4652 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 37 1 0 0 0 0
5 23 1 0 0 0 0
5 64 1 0 0 0 0
6 26 1 0 0 0 0
6 65 1 0 0 0 0
7 25 2 0 0 0 0
8 30 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 0 0 0 0
11 38 1 0 0 0 0
11 72 1 0 0 0 0
12 22 1 0 0 0 0
12 59 1 0 0 0 0
12 60 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 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 17 1 0 0 0 0
15 25 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 23 2 0 0 0 0
19 30 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 31 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 36 2 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 40 2 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,4-dihydro-1H-tetracene-1-carboxylate
4.2 InChl
InChI=1S/C29H31NO11/c1-11(31)9-29(38)10-18(41-19-8-16(30)24(33)12(2)40-19)21-14(23(29)28(37)39-3)7-15-22(27(21)36)26(35)20-13(25(15)34)5-4-6-17(20)32/h4-7,12,16,18-19,23-24,32-33,36,38H,8-10,30H2,1-3H3/t12?,16?,18-,19?,23-,24?,29?/m0/s1
4.3 InChlKey
PJOPYHFTXJLCNR-QRKIMQCGSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)O[C@H]2CC([C@@H](C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)C(=O)OC)(CC(=O)C)O)N)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
