3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 77 0 1 0 0 0 0 0999 V2000
0.9666 2.0042 1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1990 1.9296 -1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 -0.0624 -2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 -0.2229 2.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 3.9013 1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 4.1775 -1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9565 -1.4902 1.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3418 -0.6680 -1.0539 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5831 -2.9363 1.3538 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5900 -2.1637 -1.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9661 -3.8113 0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4228 -2.6761 -0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9788 -1.5175 -0.5538 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2013 -0.2481 0.2191 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8826 0.8220 0.5353 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4252 0.9327 -0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5969 -4.0500 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 -2.7603 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 -0.4410 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8117 -0.4319 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -2.8930 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -1.5391 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5527 -0.2310 -1.1650 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4356 0.5878 1.2774 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0943 0.9404 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 1.5147 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 -1.1399 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 0.0827 -2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 2.0951 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 2.8027 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 -3.2097 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6418 -1.5968 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9887 2.7985 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 3.0933 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 2.6342 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 3.7727 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6023 -3.0778 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7369 -2.7345 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 -4.5146 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -3.5792 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -1.7002 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 0.3749 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2881 -4.9337 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -3.8253 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -3.7396 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -2.1128 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 -1.0247 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 -0.1475 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 -1.2748 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 -0.5542 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 -0.2804 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1511 1.1214 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 -1.6715 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -1.4109 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 -0.0747 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8866 -0.0760 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 -0.2675 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 1.1617 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 -2.4667 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 -4.2282 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9081 -0.7059 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 -2.5405 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 0.7420 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 0.3353 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 3.6009 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 1.9677 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7370 2.7766 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 4.6215 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 3.3280 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 4.1525 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 23 1 0 0 0 0
3 63 1 0 0 0 0
4 24 1 0 0 0 0
4 64 1 0 0 0 0
5 33 2 0 0 0 0
6 34 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 31 2 0 0 0 0
22 32 2 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 33 1 0 0 0 0
29 35 1 0 0 0 0
30 34 1 0 0 0 0
30 36 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 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 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7R,9S,10R,12S)-2-hydroxy-7-[(1S,2R,7R,9S,10R,12S)-2-hydroxy-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-7-yl]-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
4.2 InChl
InChI=1S/C30H34O6/c1-11-15-7-17(15)27(5)9-29(21(23(31)19(11)27)13(3)25(33)35-29)30-10-28(6)18-8-16(18)12(2)20(28)24(32)22(30)14(4)26(34)36-30/h15-20,23-24,31-32H,1-2,7-10H2,3-6H3/t15-,16-,17-,18-,19-,20+,23-,24-,27+,28+,29-,30-/m1/s1
4.3 InChlKey
JGQHCPBYZRSGTI-FGCJHQDPSA-N
4.4 Canonical SMILES
CC1=C2[C@@H]([C@@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)[C@@]56C[C@]7([C@@H]8C[C@@H]8C(=C)[C@@H]7[C@H](C5=C(C(=O)O6)C)O)C)C)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
