3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-0.8074 -0.3567 -0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 2.6794 2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -4.6166 1.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 -1.5975 0.9602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9903 1.2518 -1.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9590 2.2248 -2.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5774 0.2611 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 -0.4971 0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7973 0.6701 -0.8053 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9763 -1.2385 -0.5247 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3433 1.9578 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 -1.4715 -2.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8645 0.0676 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8266 1.0366 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 -0.1528 -2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9549 1.5548 1.3134 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9723 0.8337 2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 -2.5671 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3960 -1.5343 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 3.0573 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4603 2.5990 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1281 -2.2594 -2.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 -2.4270 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 -1.1384 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5288 -0.7508 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -3.3613 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 -1.6867 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 0.5485 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 -2.9873 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -1.0420 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 1.2668 0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3032 2.4567 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 1.6484 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0575 2.0355 2.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3885 3.5350 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 0.2407 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 -2.0728 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 0.7349 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 -0.7316 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 1.4807 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 1.8030 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 -0.3178 -3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 0.1264 -3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 0.9115 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 0.1396 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 1.5373 2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -3.4597 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0476 -2.6297 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 -2.0771 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3354 -1.0672 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -2.2744 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 2.6923 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9389 3.4748 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 3.8996 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2880 1.8983 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0891 2.9033 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8748 3.4929 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 -2.3859 -3.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 -3.2628 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1639 -1.7424 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 2.3447 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 0.7973 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 1.3428 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 -3.6848 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 -5.1174 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5508 0.8145 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 2.9468 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9248 1.5023 2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8791 2.9122 3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 1.3866 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3578 3.1342 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1412 4.3759 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 3.9338 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0677 1.4961 -2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 61 1 0 0 0 0
3 26 1 0 0 0 0
3 65 1 0 0 0 0
4 30 2 0 0 0 0
5 33 1 0 0 0 0
5 74 1 0 0 0 0
6 33 2 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C28H39NO6/c1-14(2)22(25(33)34)29-13-18-16(24(29)32)11-19(30)17-12-28(35-23(17)18)15(3)7-8-20-26(4,5)21(31)9-10-27(20,28)6/h11,14-15,20-22,30-31H,7-10,12-13H2,1-6H3,(H,33,34)/t15-,20-,21-,22-,27+,28-/m1/s1
4.3 InChlKey
YHASRZURXGQWOC-LCFJCIPJSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)[C@H](C(C)C)C(=O)O)O)(CC[C@H](C2(C)C)O)C
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
