3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-0.7295 2.8261 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2335 -0.4276 1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 2.8093 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5518 0.0390 1.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6528 -2.3766 -0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3948 -2.2979 0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2824 -1.3077 -1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9663 -0.0760 -0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0572 0.8575 -0.7427 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3686 0.6346 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5987 -0.0729 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -1.5902 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 0.6243 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9864 2.1573 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 2.0357 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -2.1483 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 -0.1358 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4629 0.2755 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 -1.5013 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 2.0276 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5997 2.7237 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 0.4333 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 -2.2437 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 0.4198 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 -0.3995 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5025 -1.6510 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5098 -0.3154 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 -1.5679 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 -0.1107 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1138 -0.9302 -2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0312 -0.7857 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 3.1429 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 -1.8102 2.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0969 0.7420 2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 -0.9604 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 1.1256 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 -2.0219 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 -1.9137 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7554 2.8608 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 1.9999 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 -3.2336 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 -1.9671 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 3.8112 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 1.4485 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -3.2882 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0525 0.9325 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1231 -0.5211 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4308 0.1521 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3862 -1.4544 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 3.6547 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 2.2443 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 3.8188 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1957 -1.9448 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -2.7194 2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 -0.9709 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 -3.2828 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3559 -1.7379 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9315 0.7698 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 1.7824 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 0.2131 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 32 1 0 0 0 0
4 29 1 0 0 0 0
4 34 1 0 0 0 0
5 26 1 0 0 0 0
5 56 1 0 0 0 0
6 28 2 0 0 0 0
7 31 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
25 30 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
27 48 1 0 0 0 0
28 33 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4S)-8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate
4.2 InChl
InChI=1S/C27H26O7/c1-14(28)34-27-20(16-5-9-21(30)22(11-16)31-2)13-33-24-12-23(32-3)25-18-8-6-17(29)10-15(18)4-7-19(25)26(24)27/h5-6,8-12,20,27,29-30H,4,7,13H2,1-3H3/t20-,27+/m1/s1
4.3 InChlKey
QDTMSPUGALRFKA-HRFSGMKKSA-N
4.4 Canonical SMILES
CC(=O)OC1C(COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@H](COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白及 |
Bletilla Striata (Thunb.Ex A.Murray)Rchb.F. |
- |
7. 相关靶点
8. 相关疾病
