3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-1.2231 1.9213 0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 -1.5442 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4326 0.0769 -1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -3.5253 -0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 -0.1857 -0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 -0.1808 1.4542 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3714 -1.6046 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5081 0.5443 0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6218 -0.0949 2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 1.3714 2.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0839 2.1407 1.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6689 0.4218 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 -2.5351 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8296 -2.2817 2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6036 -0.6102 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 3.6473 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8021 1.3002 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 1.7757 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -0.7282 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 1.1747 -2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 0.1636 -2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 1.4789 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 1.1230 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 -0.5350 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8869 -1.2098 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2455 0.4635 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3674 -2.5679 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 0.3814 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 0.0920 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 -0.6436 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 -0.5401 3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 1.8353 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 1.4298 3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4650 -2.6897 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 -3.5156 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 -2.1545 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 -3.2276 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 -2.4948 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5549 -1.6539 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0402 4.2226 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 3.9756 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 3.9212 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0746 2.0919 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 -1.5205 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9640 1.8652 -3.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 0.0657 -3.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1382 1.9159 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 1.1582 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0063 -0.5984 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 -1.5014 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 -1.2709 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 -0.9996 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4529 0.4878 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0241 1.4754 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 -2.5557 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 -2.9513 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1222 0.7193 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 -3.5481 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 26 1 0 0 0 0
3 57 1 0 0 0 0
4 27 1 0 0 0 0
4 58 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 22 3 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(2S,4aS,10bS)-2,5,5-trimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl-(2-hydroxyethyl)amino]ethanol
4.2 InChl
InChI=1S/C22H31NO4/c1-21(2)18-9-11-22(3,10-6-12-23(13-15-24)14-16-25)27-20(18)17-7-4-5-8-19(17)26-21/h4-5,7-8,18,20,24-25H,9,11-16H2,1-3H3/t18-,20+,22+/m0/s1
4.3 InChlKey
UTGGCPQMMNZKJB-CZTZKLFOSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@H]2[C@H](O1)C3=CC=CC=C3OC2(C)C)C#CCN(CCO)CCO
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
