3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-1.4609 0.0930 0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 0.3232 -1.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 -1.9509 1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 -1.6307 1.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 4.6099 -0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 -1.2957 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8886 4.3953 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 -2.3006 0.2078 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6950 -0.2588 -1.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8534 -0.8196 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 -2.7112 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 -1.7879 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 -2.9269 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 0.1249 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 -0.5742 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 0.4905 -0.9781 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9695 -1.8386 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -2.6859 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3285 0.0274 -2.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 0.7189 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6597 2.0189 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 1.1850 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 2.7227 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 2.3254 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6615 -0.5596 -0.2577 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7973 0.7306 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 0.9900 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 -0.9582 1.0014 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8074 -1.5329 0.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7727 3.9926 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5462 -0.6334 -0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6490 -0.2834 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 -3.7466 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -2.6949 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -2.0888 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 -1.9853 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 -3.2136 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1275 -3.8328 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1982 0.1805 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8208 -1.9085 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3330 -1.9433 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 -3.7656 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 -2.4217 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 -2.1816 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 -0.2189 -3.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 -0.5540 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 1.0811 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 1.5476 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7055 2.3238 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 2.3623 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 1.2555 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1145 2.9516 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 -1.4546 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6423 0.0393 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2153 1.7317 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 0.4684 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5405 0.2571 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1111 0.9708 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2025 1.9801 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 -0.0975 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -2.5532 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 0.2799 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 -1.1654 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 0.4251 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 -2.7120 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6699 -0.7348 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 5.4633 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1502 -0.6862 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 32 1 0 0 0 0
3 28 1 0 0 0 0
3 65 1 0 0 0 0
4 29 1 0 0 0 0
4 66 1 0 0 0 0
5 30 1 0 0 0 0
5 67 1 0 0 0 0
6 31 1 0 0 0 0
6 68 1 0 0 0 0
7 30 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 30 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylic acid
4.2 InChl
InChI=1S/C25H36O7/c1-13(2)15-7-8-24(3)9-10-25(4)16(19(15)24)6-5-14(22(29)30)11-18(25)32-23-21(28)20(27)17(26)12-31-23/h5-6,13,17-18,20-21,23,26-28H,7-12H2,1-4H3,(H,29,30)/t17-,18+,20+,21-,23+,24-,25-/m1/s1
4.3 InChlKey
NQFGGJWRZQUZLZ-UQIHXNBTSA-N
4.4 Canonical SMILES
CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C(=O)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
