3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 97 0 1 0 0 0 0 0999 V2000
3.5437 -2.1120 1.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 -2.1120 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1099 -0.1836 -0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1098 -0.1836 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 -4.1108 0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 -4.1107 -0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 -2.2096 1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6472 -2.2095 -1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 2.1959 -0.1697 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.7189 2.1959 0.1697 N 0 0 2 0 0 0 0 0 0 0 0 0
4.8937 -0.4821 0.5923 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8938 -0.4821 -0.5923 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7125 -0.2143 -0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7125 -0.2143 0.6793 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2847 1.2043 -1.1881 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2847 1.2043 1.1881 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8562 -1.9160 1.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8563 -1.9159 -1.1452 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4401 -0.3717 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 -0.3717 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2582 0.5622 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2582 0.5622 -1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5465 -1.3377 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 -1.3377 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 1.2728 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 1.2728 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1237 2.0069 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 2.0069 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8622 0.4683 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 0.4682 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 -1.2821 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -1.2821 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8969 -2.6955 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8969 -2.6955 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0102 -3.0007 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0102 -3.0007 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 0.4314 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 0.4315 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 -0.4466 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7223 -0.4466 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 -1.3245 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -1.3245 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 3.5803 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6047 3.5803 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6565 4.4478 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6564 4.4478 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3917 5.5171 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3917 5.5171 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8610 1.4173 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8610 1.4174 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 -2.0847 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 -2.0847 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2911 0.3963 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6295 0.4504 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2910 0.3963 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6294 0.4504 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2149 -1.1584 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -1.3750 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 -1.1584 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5266 -1.3750 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4105 2.3106 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 0.8725 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 0.8725 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 2.3106 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0655 2.2969 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 2.6590 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 2.2969 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6157 2.6589 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9403 -2.7378 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7527 -3.4768 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9403 -2.7378 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7528 -3.4768 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5996 0.0836 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5997 0.0835 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 1.0735 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 1.0736 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 3.6432 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5974 3.9798 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7712 3.6432 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 3.9798 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6959 4.1915 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6959 4.1915 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 -2.7219 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2745 -2.7219 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1995 6.1080 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 5.8191 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1996 6.1080 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3735 5.8191 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 31 1 0 0 0 0
2 18 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 73 1 0 0 0 0
4 14 1 0 0 0 0
4 74 1 0 0 0 0
5 35 2 0 0 0 0
6 36 2 0 0 0 0
7 41 1 0 0 0 0
7 83 1 0 0 0 0
8 42 1 0 0 0 0
8 84 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 43 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 49 1 0 0 0 0
16 26 1 0 0 0 0
16 50 1 0 0 0 0
17 35 1 0 0 0 0
17 51 1 0 0 0 0
18 36 1 0 0 0 0
18 52 1 0 0 0 0
19 29 1 0 0 0 0
19 31 2 0 0 0 0
20 30 1 0 0 0 0
20 32 2 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 28 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 33 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 34 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 37 2 0 0 0 0
30 38 2 0 0 0 0
31 41 1 0 0 0 0
32 42 1 0 0 0 0
33 35 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
37 39 1 0 0 0 0
37 75 1 0 0 0 0
38 40 1 0 0 0 0
38 76 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 42 2 0 0 0 0
43 45 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
44 46 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
45 47 2 0 0 0 0
45 81 1 0 0 0 0
46 48 2 0 0 0 0
46 82 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,7aR,12bS)-10-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
4.2 InChl
InChI=1S/C38H40N2O8/c1-3-11-39-13-9-35-27-19-15-21(29(43)31(27)47-33(35)23(41)5-7-37(35,45)25(39)17-19)22-16-20-18-26-38(46)8-6-24(42)34-36(38,10-14-40(26)12-4-2)28(20)32(48-34)30(22)44/h3-4,15-16,25-26,33-34,43-46H,1-2,5-14,17-18H2/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
4.3 InChlKey
VZXBORUALALXQH-ZQUSMLRHSA-N
4.4 Canonical SMILES
C=CCN1CCC23C4C(=O)CCC2(C1CC5=CC(=C(C(=C35)O4)O)C6=C(C7=C8C(=C6)CC9C1(C8(CCN9CC=C)C(O7)C(=O)CC1)O)O)O
4.5 lsomeric SMILES
C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=CC(=C(C(=C35)O4)O)C6=C(C7=C8C(=C6)C[C@@H]9[C@]1([C@]8(CCN9CC=C)[C@@H](O7)C(=O)CC1)O)O)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
