3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-2.0634 -0.7032 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 1.7853 1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 -0.9837 -0.9609 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 3.2218 -0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0122 -2.8806 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -1.7717 -1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 3.0840 0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9763 -2.5288 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 2.1836 1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 -3.9924 1.9628 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 2.3938 -0.1683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2488 1.4085 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 0.1393 -1.1451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6063 2.8012 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 0.4223 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 1.6575 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 3.6348 -0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9956 -1.5736 -0.8289 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0677 -2.8966 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 -2.7056 1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1276 -2.0213 1.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9774 -0.5865 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9422 -0.7220 0.2893 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7054 1.8679 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 -0.3707 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6631 0.8570 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 4.5780 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2695 -0.0410 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 -1.4489 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 1.1032 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6883 -1.2050 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0539 0.0266 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6446 -2.2177 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 0.2458 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9608 -1.9952 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3256 -0.7661 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 1.9071 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 1.1476 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 -0.3449 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 3.5361 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4473 3.2638 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 4.1633 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -1.8302 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 -3.2889 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6156 -3.6320 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 -2.0629 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5949 -1.8083 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3308 -0.0226 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 2.2847 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2649 4.1271 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 4.9548 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 5.4503 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 4.0198 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8891 -0.6540 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8327 0.1743 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0928 0.9016 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 -4.4019 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 -3.8503 2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7095 -2.9282 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 -2.2621 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 3.2007 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 -3.1846 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6853 1.1952 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7023 -2.7813 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3510 -0.5955 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 49 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 53 1 0 0 0 0
5 21 1 0 0 0 0
5 59 1 0 0 0 0
6 22 1 0 0 0 0
6 60 1 0 0 0 0
7 24 1 0 0 0 0
7 61 1 0 0 0 0
8 29 2 0 0 0 0
9 30 2 0 0 0 0
10 20 1 0 0 0 0
10 57 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 24 1 0 0 0 0
17 27 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
23 28 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 36 1 0 0 0 0
34 63 1 0 0 0 0
35 36 2 0 0 0 0
35 64 1 0 0 0 0
36 65 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-6,9,11-trihydroxy-9-[(1S)-1-hydroxyethyl]-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChl
InChI=1S/C26H29NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10-11,15-17,21,28-29,32-34H,7-9,27H2,1-2H3/t10-,11-,15-,16-,17-,21+,26-/m0/s1
4.3 InChlKey
KMIBSUUWQWSRQV-BAYOIBAISA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(C)O)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=CC=CC=C5C4=O)O)([C@H](C)O)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
