3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
5.8719 1.0832 0.5504 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 -1.1667 -0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 1.1808 -1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 4.1439 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 3.0383 1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2868 -2.6903 1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -1.6653 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 3.3777 -0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 -5.0683 -0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3955 -1.9253 1.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 2.9731 -1.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9223 -2.3329 0.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 -4.6913 -2.5175 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 1.8615 -0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5290 0.8623 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 -0.2092 0.9286 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1517 2.5614 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 2.8983 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 0.3578 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 1.6419 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -2.4643 0.5337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6553 -3.5261 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -0.4318 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 2.1195 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -3.6075 -1.5790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9480 2.4002 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 -3.7970 -0.9132 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3493 -2.6967 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3191 0.0492 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 1.3254 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 -2.8836 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5088 -0.8023 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 1.8504 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 4.1803 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 4.2286 1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -0.2792 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9671 1.0010 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9741 -1.0749 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2324 1.4858 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2331 -0.5880 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3619 0.6896 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7566 -3.4097 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 1.3782 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 0.3219 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 -0.6581 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 3.0400 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 3.3336 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -2.6094 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 -3.2868 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 -4.4990 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -2.6668 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8852 1.9883 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6788 3.2166 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 0.5517 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 -3.7728 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 -1.7190 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6503 -3.8130 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7863 -2.0737 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5140 -2.8914 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1822 -4.7089 -3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 -4.5162 -2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 5.0752 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 3.3222 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5604 4.2914 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5965 4.1598 3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 5.0984 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 4.3502 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7603 -1.9999 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 3.6881 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 -5.0395 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3593 2.4784 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1207 -1.1985 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3433 1.0664 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6980 -3.5960 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9631 -3.2034 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4898 -4.3064 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 54 1 0 0 0 0
4 18 1 0 0 0 0
4 34 1 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 23 1 0 0 0 0
7 68 1 0 0 0 0
8 24 1 0 0 0 0
8 69 1 0 0 0 0
9 27 1 0 0 0 0
9 70 1 0 0 0 0
10 32 2 0 0 0 0
11 33 2 0 0 0 0
12 38 1 0 0 0 0
12 42 1 0 0 0 0
13 25 1 0 0 0 0
13 60 1 0 0 0 0
13 61 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 29 2 0 0 0 0
24 30 2 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
38 40 2 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 41 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(2-bromo-1,1-dimethoxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChl
InChI=1S/C29H34BrNO11/c1-12-23(32)15(31)8-18(41-12)42-17-10-28(37,29(11-30,39-3)40-4)9-14-20(17)27(36)22-21(25(14)34)24(33)13-6-5-7-16(38-2)19(13)26(22)35/h5-7,12,15,17-18,23,32,34,36-37H,8-11,31H2,1-4H3/t12-,15-,17-,18-,23+,28-/m0/s1
4.3 InChlKey
JIMPRCTWUQVCIT-BJRCHLRVSA-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(CBr)(OC)OC)O)N)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(CBr)(OC)OC)O)N)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
